3-(4-chloro-3-iodophenyl)-1-(3-thiomorpholinopropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide | 1422264-39-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(4-chloro-3-iodophenyl)-1-(3-thiomorpholinopropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
• CAS: 1422264-39-8
• 化学式: C₂₀H₂₅ClIN₅OS
• 分子量: 545.875
• InChiKey: YILKIMFVONUSPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.68
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  67.39
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-(4-chloro-3-iodophenyl)-1-(3-thiomorpholinopropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide 、 3-[(4-Ethynylphenyl)methoxymethyl]pyridine 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 3-{4-Chloro-3-[(4-{[(pyridin-3-ylmethyl)oxy]methyl]phenyl)ethynyl]phenyl}-1-(3-thiomorpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
  参考文献：
  名称：

  Pyrazole-based arylalkyne Cathepsin S inhibitors. Part III: Modification of P4 region

  摘要：

  Novel classes of tetrahydropyrido-pyrazole thioether amines and arylalkynes that display potency against human Cathepsin S have been previously reported. Here, key pharmacophoric elements of these two classes are merged, and SAR investigations of the P4 region are described, in conjunction with re-optimization of the P5 and P1/P1'/P3 regions. Identification of meta-substituted arylalkynes with good potency and improved solubility is described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.014