5-Chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde | 929634-60-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-Chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• CAS: 929634-60-6
• 化学式: C₁₁H₁₂ClF₃N₂O
• mdl: MFCD13327453
• 分子量: 280.677
• InChiKey: MZJJQLLHZKRTFM-UHFFFAOYSA-N

物化性质

• 沸点：
  343.5±42.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.636
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-Chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde 在 溶剂黄146 、 三乙胺 、 β-丙氨酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 5-[[1-cyclohexyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
  参考文献：
  名称：

  5-((1H-Pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one inhibitors of ADAMTS-5

  摘要：

  A series of 5-((1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one inhibitors of ADAMTS-5 (aggrecanase-2) is described. These compounds show mu M functional inhibition of ADAMTS-5, and represent a new class of agents with the potential of inhibiting degradation of aggrecan, a major component of cartilage which is lost in osteoporosis. Compound 12 is noteworthy in that it has an ADAMTS-5 IC50: 1.1 mu M and shows > 40-fold functional selectivity over ADAMTS-4 (aggrecanase-1). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.020
• 作为产物：
  描述：

  、 N,N-二甲基甲酰胺 在 三氯氧磷 作用下， 反应 12.0h， 生成 5-Chloro-1-cyclohexyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
  参考文献：
  名称：

  5-((1H-Pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one inhibitors of ADAMTS-5

  摘要：

  A series of 5-((1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one inhibitors of ADAMTS-5 (aggrecanase-2) is described. These compounds show mu M functional inhibition of ADAMTS-5, and represent a new class of agents with the potential of inhibiting degradation of aggrecan, a major component of cartilage which is lost in osteoporosis. Compound 12 is noteworthy in that it has an ADAMTS-5 IC50: 1.1 mu M and shows > 40-fold functional selectivity over ADAMTS-4 (aggrecanase-1). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.020