2-(1-Benzofuran-3-yl)-3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]propanoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(1-Benzofuran-3-yl)-3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]propanoic acid
• 化学式: C₂₇H₂₂N₂O₄
• 分子量: 438.483
• InChiKey: SBPIRWXXQLBXTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  77.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (4-甲氧基苯基)肼 在 lithium hydroxide 、 四溴化碳 、 sodium hydride 、 二异丁基氢化铝 、 三苯基膦 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(1-Benzofuran-3-yl)-3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]propanoic acid
  参考文献：
  名称：

  Pyrazole CCK1 receptor antagonists. Part 1: Solution-phase library synthesis and determination of Free–Wilson additivity

  摘要：

  High throughput screening revealed compound 1 as a potent antagonist of the CCK1 receptor. Evaluation of the CCK1 SAR in a series of these diarylpyrazole antagonists was conducted in a matrix synthesis format revealing additive (Free-Wilson) and non-additive SAR. This use of additive QSAR modeling in conjunction with combinatorial libraries represents a unique approach to the evaluation of SAR interactions between the variables of any combinatorial matrix. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.09.048

文献信息

• Pyrazole CCK1 receptor antagonists. Part 1: Solution-phase library synthesis and determination of Free–Wilson additivity
  作者：Kelly McClure、Michael Hack、Liming Huang、Clark Sehon、Magda Morton、Lina Li、Terrance D. Barrett、Nigel Shankley、J. Guy Breitenbucher

  DOI：10.1016/j.bmcl.2005.09.048

  日期：2006.1

  High throughput screening revealed compound 1 as a potent antagonist of the CCK1 receptor. Evaluation of the CCK1 SAR in a series of these diarylpyrazole antagonists was conducted in a matrix synthesis format revealing additive (Free-Wilson) and non-additive SAR. This use of additive QSAR modeling in conjunction with combinatorial libraries represents a unique approach to the evaluation of SAR interactions between the variables of any combinatorial matrix. (c) 2005 Elsevier Ltd. All rights reserved.