Experimental, theoretical and biological activity study on 1-(4,5-dihydro-3-arylpyrazol-1-yl)-2-(1H-1,2,4-triazol-1-yl)-ethanone

被引：14

作者：

Xu, Liangzhong ^{[1
]}

Huang, Yongwei ^{[1
]}

Yu, Guanping ^{[1
]}

Si, Guodong ^{[1
]}

Zhu, Qi ^{[1
]}

机构：

[1] Qingdao Univ Sci & Technol, Coll Chem & Mol Engn, Shandong 266042, Peoples R China

来源：

STRUCTURAL CHEMISTRY | 2006年 / 17卷 / 02期

关键词：

crystal structure; density functional theory (DFT); biological activity; pyrazole; synthesis;

D O I：

10.1007/s11224-006-9050-0

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Four compounds have been synthesized and characterized by H-1 NMR spectroscopy and elemental analyses, among which 1-(4,5-dihydro-3-phenyl-pyrazol-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone 3a was further confirmed by X-ray crystallographic analysis. The biological activities of these compounds were tested, with the result that they displayed moderate fungicidal activities. In addition, a MO calculations using density functional theory (DFT) at B3LYP/6-31G(*) stop level have also been carried out, and the structure-activity relationships for these compounds are discussed.

引用

页码：235 / 239

页数：5

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