1-(1-(3-(3-(3-iodo-4-(trifluoromethyl)phenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one | 1227421-27-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(1-(3-(3-(3-iodo-4-(trifluoromethyl)phenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one
• CAS: 1227421-27-3
• 化学式: C₂₆H₃₃F₃IN₅O₃S
• 分子量: 679.545
• InChiKey: OKGJCOPEECSPFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.97
• 重原子数：
  39.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  78.75
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(1-(3-(3-(3-iodo-4-(trifluoromethyl)phenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one 、 2-巯基乙醇 在 copper(l) iodide 、 新铜试剂 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 生成 1-[1-(3-{3-[3-(2-hydroxy-ethylsulfanyl)-4-trifluoromethyl-phenyl]-5-methanesulfonyl-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl}-propyl)-piperidin-4-yl]-pyrrolidin-2-one
  参考文献：
  名称：

  Discovery and SAR of novel pyrazole-based thioethers as cathepsin S inhibitors: Part 1

  摘要：

  A series of pyrazole-based thioethers were prepared and found to be potent cathepsin S inhibitors. A crystal structure of 13 suggests that the thioether moiety may bind to the S3 pocket of the enzyme. Additional optimization led to the discovery of aminoethylthioethers with improved enzymatic activity and submicromolar cellular potency. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.108