1-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one | 819792-60-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 1-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• CAS: 819792-60-4
• 化学式: C₁₇H₁₃F₃O₃S
• 分子量: 354.35
• InChiKey: YTHFQNPHQIKEOR-UHFFFAOYSA-N

物化性质

• 沸点：
  494.1±45.0 °C(Predicted)
• 密度：
  1.336±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.01
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  51.21
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one 、 氨基硫脲 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以59%的产率得到5-(4-Methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-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
• 作为产物：
  描述：

  对三氟甲基苯甲醛 、 4-甲砜基苯乙酮 在 barium hydroxide octahydrate 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以58%的产率得到1-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
  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