4-Hydroxy-1-[5-(4-methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazol-3-yl]-butan-1-one | 823191-17-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-Hydroxy-1-[5-(4-methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazol-3-yl]-butan-1-one
• CAS: 823191-17-9
• 化学式: C₂₁H₁₉F₃N₂O₂S
• 分子量: 420.455
• InChiKey: RXLZOAKBIUBRPU-UHFFFAOYSA-N

物化性质

• 沸点：
  585.1±50.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.24
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 4-Hydroxy-1-[5-(4-methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazol-3-yl]-butan-1-one 在 Oxone 作用下， 生成 5-(4-Methanesulfonyl-phenyl)-3-(2-methoxy-tetrahydro-furan-2-yl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazole
  参考文献：
  名称：

  3-(2-Methoxytetrahydrofuran-2-yl)pyrazoles: a novel class of potent, selective cyclooxygenase-2 (COX-2) inhibitors

  摘要：

  A series of 3-(2-methoxytetrahydrofuran-2-yl)pyrazoles (4-10) was synthesized. The compounds were evaluated for their ability to inhibit cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) activity in human whole blood (HWB). The compound, 5-(4-methanesulfotiylphenyl)-3-(2-methoxytetrahydrofuran-2-yl)-1-p-tolyl-1H-pyrazole 5 showed potent and selective COX-2 inhibition (IC50 for COX-1: >100 muM and COX-2: 1.2 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.073
• 作为产物：
  描述：

  1-(5-(4-methylthiophenyl)-1-(4-(trifluoromethyl)phenyl)pyrazol-3-yl)-4-(1,1,2,2-tetramethyl-1-silapropoxy)butan-1-one 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 生成 4-Hydroxy-1-[5-(4-methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazol-3-yl]-butan-1-one
  参考文献：
  名称：

  3-(2-Methoxytetrahydrofuran-2-yl)pyrazoles: a novel class of potent, selective cyclooxygenase-2 (COX-2) inhibitors

  摘要：

  A series of 3-(2-methoxytetrahydrofuran-2-yl)pyrazoles (4-10) was synthesized. The compounds were evaluated for their ability to inhibit cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) activity in human whole blood (HWB). The compound, 5-(4-methanesulfotiylphenyl)-3-(2-methoxytetrahydrofuran-2-yl)-1-p-tolyl-1H-pyrazole 5 showed potent and selective COX-2 inhibition (IC50 for COX-1: >100 muM and COX-2: 1.2 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.073