两个有抗惊活性的取代吡唑烷酮分子结构

CORC > 北京大学 > 化学与分子工程学院

	两个有抗惊活性的取代吡唑烷酮分子结构; Molecular structures of two 3-pyrazolidone compounds with potent anticonvulsant activity
	杨清传 ; 倪宁 ; 许惠娟 ; 徐筱杰 ; 唐有祺
刊名	化学学报
	1997
关键词	3-吡唑烷酮分子结构抗惊活性取代基效应
英文摘要	用X射线衍射方法测得两个有抗惊活性的3-吡唑烷酮化合物(1:1-丁基-5-对氟苯基-3-吡唑烷酮,2:1-丙基-5-对甲基苯基-3-吡唑烷酮)的分子结构,并用CNDO/2方法计算了它们的原子净电荷.结果表明R~1取代基的推电子能力影响3-吡唑烷酮主体分子骨架五元环中共轭酰胺体系的C—N和C—O键长以及电子云分布.增大R~1的推电子能力有利于抗惊活性的增加.而R~5取代基主要影响分子的疏水性及分子形状.; The crystal and molecular structures of two potent anticonvulsant compounds:1 - (n - butyl) - 5 - (p - fluorophenyl) - 3 - pyrazolidone(1) and 1 - (n - propyl) - 5 - (p - methylphenyl) - 3 - pyrazolidone(2) were determined by X - ray diffraction method. The atomic net charges were calculated by CNDO/2 method. It is shown that the bond lengths of C-N and C-O of the conjugated amido groups and the atomic net charges in the five membered rings of 3 - pyrazolidones are affected by the electronreleasing capabilities of R(1) groups. It is considered that a substituent being more electron - releasing at position 1 of the five membered ring of 3 pyrazolidone is favorable on enhancement of the anticonvulsant activity, and the substituent at position 5 might mainly affect the molecular steric shape and the hydrophobic property.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1997WR73600006&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); 中文核心期刊要目总览(PKU); 中国科学引文数据库(CSCD); 0; 01; 30-36; 55
语种	中文
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/86856]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	杨清传,倪宁,许惠娟,等. 两个有抗惊活性的取代吡唑烷酮分子结构, Molecular structures of two 3-pyrazolidone compounds with potent anticonvulsant activity[J]. 化学学报,1997.
APA	杨清传,倪宁,许惠娟,徐筱杰,&唐有祺.(1997).两个有抗惊活性的取代吡唑烷酮分子结构.化学学报.
MLA	杨清传,et al."两个有抗惊活性的取代吡唑烷酮分子结构".化学学报 (1997).