Ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-[4-[5-(oxan-2-yloxy)pentyl]phenyl]pyrazole-3-carboxylate | 850554-40-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-[4-[5-(oxan-2-yloxy)pentyl]phenyl]pyrazole-3-carboxylate
• CAS: 850554-40-4
• 化学式: C₂₉H₃₄Cl₂N₂O₄
• 分子量: 545.506
• InChiKey: VFQJNAIIDHSOEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  62.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-[4-[5-(oxan-2-yloxy)pentyl]phenyl]pyrazole-3-carboxylate 在 三甲基铝 、 对甲苯磺酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 49.0h， 生成 N-(piperidin-1-yl)-1-(2,4-dichlorophenyl)-5-{4-(5-hydroxypentyl)phenyl}-4-methyl-1H-pyrazole-3-carboxamide
  参考文献：
  名称：

  Synthesis of novel 5-substituted pyrazole derivatives as cannabinoid antagonists

  摘要：

  A facile seven-step sequence was developed from 4'-bromopropiophenone, utilizing a Suzuki-type coupling with an alkene, to give several novel 5-substituted pyrazole derivatives in overall yields of 11-31%. They are potent CB1 antagonists and have binding affinities similar to SR 141716A. Like SR 141716A, they may prove to be clinically useful for the treatment of obesity. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.01.165
• 作为产物：
  描述：

  Ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate 在 9-borabicyclo[3.3.1]nonane dimer 、 溶剂黄146 作用下， 反应 124.0h， 生成 Ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-[4-[5-(oxan-2-yloxy)pentyl]phenyl]pyrazole-3-carboxylate
  参考文献：
  名称：

  Synthesis of novel 5-substituted pyrazole derivatives as cannabinoid antagonists

  摘要：

  A facile seven-step sequence was developed from 4'-bromopropiophenone, utilizing a Suzuki-type coupling with an alkene, to give several novel 5-substituted pyrazole derivatives in overall yields of 11-31%. They are potent CB1 antagonists and have binding affinities similar to SR 141716A. Like SR 141716A, they may prove to be clinically useful for the treatment of obesity. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.01.165