(E)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)prop-2-enoic acid | 648868-69-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (E)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)prop-2-enoic acid
• CAS: 648868-69-3
• 化学式: C₂₆H₂₀Cl₂N₂O₄
• 分子量: 495.362
• InChiKey: XLMZSJUUJQJSTH-HYARGMPZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  34
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  73.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (E)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)prop-2-enoic acid 以 氯仿 为溶剂， 反应 12.0h， 生成 (Z)-3-[5-(3,4-Dichloro-phenyl)-1-(4-methoxy-phenyl)-1H-pyrazol-3-yl]-2-(4-methoxy-phenyl)-acrylic acid
  参考文献：
  名称：

  SAR studies of 1,5-diarylpyrazole-based CCK1 receptor antagonists

  摘要：

  A high throughput screening campaign revealed compound 1 as a potent antagonist of the human CCK1 receptor. Here, we report the syntheses and SAR studies of 1,5-diarylpyrazole analogs with various structural modi. cations of the alkane side chain of the molecule. The difference in affinity between the two enantiomers for the CCK1 receptor and the flexible nature of the linker led to the design of constrained analogs with increased potency. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.093
• 作为产物：
  描述：

  对甲氧基苯乙酸 、 5-(3,4-dichloro-phenyl)-1-(4-methoxy-phenyl)-1H-pyrazole-3-carbaldehyde 在 乙酸酐 、 三乙胺 作用下， 生成 (E)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)prop-2-enoic acid
  参考文献：
  名称：

  SAR studies of 1,5-diarylpyrazole-based CCK1 receptor antagonists

  摘要：

  A high throughput screening campaign revealed compound 1 as a potent antagonist of the human CCK1 receptor. Here, we report the syntheses and SAR studies of 1,5-diarylpyrazole analogs with various structural modi. cations of the alkane side chain of the molecule. The difference in affinity between the two enantiomers for the CCK1 receptor and the flexible nature of the linker led to the design of constrained analogs with increased potency. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.093