3-(4-(methylsulfonyl)phenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide | 1262144-15-9

• 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-(4-(methylsulfonyl)phenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
• 英文别名: 5-(4-methylsulfonylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
• CAS: 1262144-15-9
• 化学式: C₁₇H₁₇N₃O₂S₂
• 分子量: 359.473
• InChiKey: QCLMXDMMJFZLEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  116
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  p'-Methylsulfonyl-chalkon 、 氨基硫脲 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以49%的产率得到3-(4-(methylsulfonyl)phenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
  参考文献：
  名称：

  Synthesis and biological evaluation of N-substituted-3,5-diphenyl-2-pyrazoline derivatives as cyclooxygenase (COX-2) inhibitors

  摘要：

  Eighteen new 1-N-substituted-3,5-diphenyl-2-pyrazoline derivatives have been synthesized and cyclooxygenase (COX-1 and COX-2) inhibitory activities have been evaluated. The results of these biological assays showed that all of new derivatives are not endowed with improved anti-inflammatory activity against COX-1, but some of them showed a good activity against COX-2. To evaluate the binding mode of the most significative compounds (2d, 2f, 2g and 2k) docking studies were carried out. These studies confirmed biological data, in fact these compounds were able to fit into the active site of COX-2. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.10.005