1H-Pyrazole-3-carboxylic acid,1-(3,4-dichlorophenyl)-5-(4-methylphenyl)-, ethyl ester | 894420-88-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1H-Pyrazole-3-carboxylic acid,1-(3,4-dichlorophenyl)-5-(4-methylphenyl)-, ethyl ester
• CAS: 894420-88-3
• 化学式: C₁₉H₁₆Cl₂N₂O₂
• 分子量: 375.254
• InChiKey: BCQBDHGPQGCVAB-UHFFFAOYSA-N

物化性质

• 沸点：
  522.4±50.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.33
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  44.12
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1H-Pyrazole-3-carboxylic acid,1-(3,4-dichlorophenyl)-5-(4-methylphenyl)-, ethyl ester 在 二异丁基氢化铝 作用下， 以 四氢呋喃 为溶剂， 生成
  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：

  对甲基苯乙酮 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 0.83h， 生成 1H-Pyrazole-3-carboxylic acid,1-(3,4-dichlorophenyl)-5-(4-methylphenyl)-, ethyl ester
  参考文献：
  名称：

  Diphenylpyrazoles as Replication Protein A Inhibitors

  摘要：

  Replication Protein A is the primary eukaryotic ssDNA binding protein that has a central role in initiating the cellular response to DNA damage. RPA recruits multiple proteins to sites of DNA damage via the N-terminal domain of the 70 kDa subunit (RPA70N). Here we describe the optimization of a diphenylpyrazole carboxylic acid series of inhibitors of these RPA-protein interactions. We evaluated substituents on the aromatic rings as well as the type and geometry of the linkers used to combine fragments, ultimately leading to submicromolar inhibitors of RPA70N protein-protein interactions.

  DOI：

  10.1021/ml5003629