3-Bromomethyl-5-p-tolyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole | 894421-69-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-Bromomethyl-5-p-tolyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole
• CAS: 894421-69-3
• 化学式: C₁₈H₁₄BrF₃N₂
• 分子量: 395.222
• InChiKey: OLTGFEWUFMQYHB-UHFFFAOYSA-N

物化性质

• 沸点：
  444.9±45.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.76
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  17.82
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-Bromomethyl-5-p-tolyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole 在 lithium hydroxide 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 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：

  5-p-Tolyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester 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-p-tolyl-1-(4-trifluoromethyl-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