Ethyl 5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carboxylate | 894419-32-0

• 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 5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carboxylate
• 英文别名: ethyl 5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carboxylate
• CAS: 894419-32-0
• 化学式: C₁₉H₁₇ClN₂O₃
• 分子量: 356.809
• InChiKey: UQLPWHKCZGJSJA-UHFFFAOYSA-N

物化性质

• 沸点：
  502.4±50.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  53.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ethyl 5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carboxylate 在 四溴化碳 、 二异丁基氢化铝 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 3-Bromomethyl-5-(2-chloro-phenyl)-1-(4-methoxy-phenyl)-1H-pyrazole
  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
• 作为产物：
  描述：

  邻氯苯乙酮 、 草酸二乙酯 、 (4-甲氧基苯基)肼 在 lithium hexamethyldisilazane 、 对甲苯磺酸 作用下， 以 乙醚 、 四氢呋喃 为溶剂， 生成 、 Ethyl 5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carboxylate
  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