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Acta Physico-Chimica Sinica  2002, Vol. 18 Issue (06): 513-516    DOI: 10.3866/PKU.WHXB20020608
Article     
Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones
Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin
Institute of Physical Chemistry, College of Chemistry and Molecular Engineering, State Key Laboratory for Structural Chemistry Studies of Stable and Unstable Species, Peking University, Beijing 100871;Institute of Elemento-Organic Chemistry, National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071
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Abstract  The three-dimensional quantitative structure-activity relationships of series of 1-aryl-1,4-dihydro-3-Acylhydrazinocarbonyl-6-methyl-4-pyridazinones, related to the promoting cucumber cotyledon root-formation activity, were studied using the comparative molecular field analysis(CoMFA). The results show that the contributions of steric and electrostatic fields to the activity are 0.734 and 0.266,respectively. This means that the steric influence plays a dominant role for the compounds studied. The cross-validated rcv2 and the relation coefficient r2 for the model established by the study are 0.643 and 0.977, respectively, with the F value of 102.622, and the standard deviation (s) of 0.041. These values indicate that the model is significant and have good predictability. This offers important structural insights for designing highly active compounds prior to their synthesis.

Key words3-acylhydrazinocarbonyl-4-pyridazinone      Promoting cucumber cotyledon root-formation      3D-QSAR      CoMFA     
Received: 02 November 2001      Published: 15 June 2002
Corresponding Authors: Lai Lu-Hua     E-mail: lai@mdl.ipc.pku.edu.cn
Cite this article:

Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin. Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones. Acta Physico-Chimica Sinica, 2002, 18(06): 513-516.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20020608     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2002/V18/I06/513

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