2-((5-(5-(methylsulfonyl)-1-(oxiran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenyl)thio)-1-morpholinoethan-1-one | 1224142-18-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-((5-(5-(methylsulfonyl)-1-(oxiran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenyl)thio)-1-morpholinoethan-1-one
• CAS: 1224142-18-0
• 化学式: C₂₃H₂₇F₃N₄O₅S₂
• 分子量: 560.618
• InChiKey: IJJURNZOFWCNQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.24
• 重原子数：
  37.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  97.27
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  (S)-3-甲基吗啉 、 2-((5-(5-(methylsulfonyl)-1-(oxiran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenyl)thio)-1-morpholinoethan-1-one 以 乙醇 为溶剂， 生成 1-[(3S)-3-Methylmorpholin-4-yl]-3-[5-(methylsulfonyl)-3-{3-[(2-morpholin-4-yl-2-oxoethyl)sulfanyl]-4-(trifluoromethyl)phenyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
  参考文献：
  名称：

  Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors

  摘要：

  A series of tetrahydropyrido-pyrazole cathepsin S (CatS) inhibitors with thioether acetamide functional groups were prepared with the goal of improving upon the cellular activity of amidoethylthioethers. This Letter describes altered amide connectivity, in conjunction with changes to other binding elements, resulting in improved potency, as well as increased knowledge of the relationship between this chemotype and human CatS activity. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.01.103
• 作为产物：
  描述：

  、 环氧氯丙烷 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以75%的产率得到2-((5-(5-(methylsulfonyl)-1-(oxiran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenyl)thio)-1-morpholinoethan-1-one
  参考文献：
  名称：

  Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors

  摘要：

  A series of tetrahydropyrido-pyrazole cathepsin S (CatS) inhibitors with thioether acetamide functional groups were prepared with the goal of improving upon the cellular activity of amidoethylthioethers. This Letter describes altered amide connectivity, in conjunction with changes to other binding elements, resulting in improved potency, as well as increased knowledge of the relationship between this chemotype and human CatS activity. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.01.103