3-(furan-2-yl)-5-(4-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide | 1224583-69-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(furan-2-yl)-5-(4-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
• CAS: 1224583-69-0
• 化学式: C₂₀H₁₇N₃O₂S
• 分子量: 363.44
• InChiKey: VXSMJDNZJRHNMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  93.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-(5-furan-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol 、 硫代异氰酸苯酯 以 甲醇 为溶剂， 以93%的产率得到3-(furan-2-yl)-5-(4-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
  参考文献：
  名称：

  Development of selective and reversible pyrazoline based MAO-A inhibitors: Synthesis, biological evaluation and docking studies

  摘要：

  3,5-Diaryl pyrazolines analogs were synthesized and evaluated for their monoamine oxidase (MAO) inhibitory activity. The compounds were found reversible and selective towards MAO-A with selectivity index in the magnitude of 10(3)-10(5). The docking studies were carried out to gain further structural insights of the binding mode and possible interactions with the active site of MAO-A. Interestingly, the theoretical (K-i) values obtained by molecular docking studies were in congruence with their experimental (K-i) values. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.043