1-[3-(4-Chlorophenyl)-5-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,4-dihydropyrazol-2-yl]ethanone | 1258203-53-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-[3-(4-Chlorophenyl)-5-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
• 英文别名: 1-[3-(4-chlorophenyl)-5-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
• CAS: 1258203-53-0
• 化学式: C₂₂H₂₃ClN₂O₃
• 分子量: 398.889
• InChiKey: IADCATISUCAYRY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  62.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-(4-chlorophenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one 、 溶剂黄146 在 一水合肼 作用下， 生成 1-[3-(4-Chlorophenyl)-5-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
  参考文献：
  名称：

  Synthesis and molecular modelling studies of prenylated pyrazolines as MAO-B inhibitors

  摘要：

  A series of N-substituted-3-[(2'-hydroxy-40-prenyloxy)-phenyl]-5-phenyl-4,5-dihydro-(1H)-pyrazolines were synthesized and tested on human monoamine oxidase-A and -B isoforms. Structure-activity relationships and molecular modelling showed that some substitutions, such as benzyloxy or chlorine atom, improve the best interaction with active site of hMAO-B. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.061

文献信息

• Synthesis and molecular modelling studies of prenylated pyrazolines as MAO-B inhibitors
  作者：Rossella Fioravanti、Adriana Bolasco、Fedele Manna、Francesca Rossi、Francisco Orallo、Matilde Yáñez、Alberto Vitali、Francesco Ortuso、Stefano Alcaro

  DOI：10.1016/j.bmcl.2010.09.061

  日期：2010.11

  A series of N-substituted-3-[(2'-hydroxy-40-prenyloxy)-phenyl]-5-phenyl-4,5-dihydro-(1H)-pyrazolines were synthesized and tested on human monoamine oxidase-A and -B isoforms. Structure-activity relationships and molecular modelling showed that some substitutions, such as benzyloxy or chlorine atom, improve the best interaction with active site of hMAO-B. (C) 2010 Elsevier Ltd. All rights reserved.