1-(4-Chloro-phenyl)-5-(2-chloro-phenyl)-4-nitroso-1H-pyrazole-3-carboxylic acid ethyl ester | 876405-93-5

• 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-(4-Chloro-phenyl)-5-(2-chloro-phenyl)-4-nitroso-1H-pyrazole-3-carboxylic acid ethyl ester
• CAS: 876405-93-5
• 化学式: C₁₈H₁₃Cl₂N₃O₃
• 分子量: 390.226
• InChiKey: FYEHAYPXNBKIOG-UHFFFAOYSA-N

物化性质

• 沸点：
  567.5±50.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.42
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  73.55
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(4-Chloro-phenyl)-5-(2-chloro-phenyl)-4-nitroso-1H-pyrazole-3-carboxylic acid ethyl ester 在 sodium dithionite 、 caesium carbonate 作用下， 以 乙醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-(2-Chloro-phenyl)-2-(4-chloro-phenyl)-6-(2,2,2-trifluoro-ethyl)-2,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-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：

  邻氯苯乙酮 、 alkaline earth salt of/the/ methylsulfuric acid 在 lithium hexamethyldisilazane 、 sodium nitrite 作用下， 以 乙醚 、 溶剂黄146 为溶剂， 生成 1-(4-Chloro-phenyl)-5-(2-chloro-phenyl)-4-nitroso-1H-pyrazole-3-carboxylic acid ethyl ester
  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