Ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate | 179109-46-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: Ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate
• CAS: 179109-46-7
• 化学式: C₂₄H₂₃F₃N₂O₆
• 分子量: 492.452
• InChiKey: NTIWDMBMBYYFFV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  81
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 [1-(3-Methoxybenzyl)-3-(trifluoromethyl)-4-(1,3-benzodioxole-5-ylmethyl)-1H-pyrazole-5-yloxy]acetic acid
  参考文献：
  名称：

  Nonpeptide endothelin antagonists: from lower affinity pyrazol-5-ols to higher affinity pyrazole-5-carboxylic acids

  摘要：

  Random screening of compounds in endothelin receptor (ETA and ETB) binding assays led to the discovery of a new class of pyrazol-5-ol ligands. Characterization of structural features crucial for binding activities of these pyrazol-5-ols, by structure-activity-relationship (SAR) studies, allowed us to design a novel class of pyrazole-5-carboxylic acids as more potent ET antagonists. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00232-8
• 作为产物：
  描述：

  胡椒基氯 在 sodium hydroxide 、 sodium hydride 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 Ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate
  参考文献：
  名称：

  Nonpeptide endothelin antagonists: from lower affinity pyrazol-5-ols to higher affinity pyrazole-5-carboxylic acids

  摘要：

  Random screening of compounds in endothelin receptor (ETA and ETB) binding assays led to the discovery of a new class of pyrazol-5-ol ligands. Characterization of structural features crucial for binding activities of these pyrazol-5-ols, by structure-activity-relationship (SAR) studies, allowed us to design a novel class of pyrazole-5-carboxylic acids as more potent ET antagonists. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00232-8

文献信息

• Nonpeptide endothelin antagonists: from lower affinity pyrazol-5-ols to higher affinity pyrazole-5-carboxylic acids
  作者：Jidong Zhang、Stanislas Didierlaurent、Michel Fortin、Dominique Lefrançois、Eric Uridat、Jean Paul Vevert

  DOI：10.1016/s0960-894x(00)00232-8

  日期：2000.6

  Random screening of compounds in endothelin receptor (ETA and ETB) binding assays led to the discovery of a new class of pyrazol-5-ol ligands. Characterization of structural features crucial for binding activities of these pyrazol-5-ols, by structure-activity-relationship (SAR) studies, allowed us to design a novel class of pyrazole-5-carboxylic acids as more potent ET antagonists. (C) 2000 Elsevier Science Ltd. All rights reserved.