6a-Morpholin-4-yl-1-(3-nitro-phenyl)-1,3a,4,5,6,6a-hexahydro-cyclopentapyrazole-3-carboxylic acid ethyl ester | 223444-47-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 6a-Morpholin-4-yl-1-(3-nitro-phenyl)-1,3a,4,5,6,6a-hexahydro-cyclopentapyrazole-3-carboxylic acid ethyl ester
• CAS: 223444-47-1
• 化学式: C₁₉H₂₄N₄O₅
• 分子量: 388.423
• InChiKey: QOJMGZLREIAUOQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.16
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  97.51
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  6a-Morpholin-4-yl-1-(3-nitro-phenyl)-1,3a,4,5,6,6a-hexahydro-cyclopentapyrazole-3-carboxylic acid ethyl ester 在 溶剂黄146 作用下， 以 乙酸乙酯 为溶剂， 生成 ethyl 1-(3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
  参考文献：
  名称：

  New cycloalkylpyrazoles as potential cyclooxygenase inhibitors

  摘要：

  In this study some cycloalkyl-3-(N-substituted carbamoyl)-1-phenylpyrazoles have been synthesized in order to screen their capability to inhibit human cyclooxygenase. The synthetic pathway is based on the well known property of nitrilimines to undergo 1,3-dipolar cycloaddition reactions. The structures of all the synthesized compounds have been elucidated by means of both analytical and spectroscopic methods. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(98)00090-1
• 作为产物：
  描述：

  N-(1-环戊烯基)吗啉 、 ethyl (2E)-2-chloro-2-[(3-nitrophenyl)hydrazinylidene]acetate 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 12.0h， 以32%的产率得到ethyl 1-(3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
  参考文献：
  名称：

  New cycloalkylpyrazoles as potential cyclooxygenase inhibitors

  摘要：

  In this study some cycloalkyl-3-(N-substituted carbamoyl)-1-phenylpyrazoles have been synthesized in order to screen their capability to inhibit human cyclooxygenase. The synthetic pathway is based on the well known property of nitrilimines to undergo 1,3-dipolar cycloaddition reactions. The structures of all the synthesized compounds have been elucidated by means of both analytical and spectroscopic methods. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(98)00090-1