5-(4-Chloro-phenyl)-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid benzyl-(2,2-diethoxy-ethyl)-amide | 876405-96-8

• 英文名称: 5-(4-Chloro-phenyl)-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid benzyl-(2,2-diethoxy-ethyl)-amide
• CAS: 876405-96-8
• 化学式: C₂₉H₂₉Cl₂N₃O₃
• 分子量: 538.474
• InChiKey: QLTGVEFJQUWTNX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.89
• 重原子数：
  37.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  56.59
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5-(4-Chloro-phenyl)-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid benzyl-(2,2-diethoxy-ethyl)-amide 在 盐酸 、 caesium carbonate 、 对甲苯磺酸 、 三氯氧磷 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 120.0h， 生成 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-c]pyridin-7(6H)-one
  参考文献：
  名称：

  New bicyclic cannabinoid receptor-1 (CB1-R) antagonists

  摘要：

  A series of conformationally constrained bicyclic derivatives derived from SR141716 was prepared and evaluated as hCB(1)-R antagonists and inverse agonists. Optimization of the structure-activity relationships around the 2,6-dihydro-pyrazolo[4,3 -d]pyrimidin-7-one derivative 2a led to the identification of two compounds with oral activity in rodent feeding models (2h and 4a). Replacement of the PP group in 2h with other bicyclic groups resulted in a loss of binding affinity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.10.019
• 作为产物：
  描述：

  5-(4-chlorophenyl)-1-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid ethyl ester 在 氢氧化钾 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 5-(4-Chloro-phenyl)-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid benzyl-(2,2-diethoxy-ethyl)-amide
  参考文献：
  名称：

  New bicyclic cannabinoid receptor-1 (CB1-R) antagonists

  摘要：

  A series of conformationally constrained bicyclic derivatives derived from SR141716 was prepared and evaluated as hCB(1)-R antagonists and inverse agonists. Optimization of the structure-activity relationships around the 2,6-dihydro-pyrazolo[4,3 -d]pyrimidin-7-one derivative 2a led to the identification of two compounds with oral activity in rodent feeding models (2h and 4a). Replacement of the PP group in 2h with other bicyclic groups resulted in a loss of binding affinity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.10.019