1H-Pyrazole-4-carboxylic acid, 5,5a(2)-[1,3-propanediylbis(oxy)]bis[3-methyl-1-phenyl-, 4,4a(2)-dimethyl ester | 1337882-89-9

• 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-4-carboxylic acid, 5,5a(2)-[1,3-propanediylbis(oxy)]bis[3-methyl-1-phenyl-, 4,4a(2)-dimethyl ester
• 英文别名: methyl 5-[3-(4-methoxycarbonyl-5-methyl-2-phenylpyrazol-3-yl)oxypropoxy]-3-methyl-1-phenylpyrazole-4-carboxylate
• CAS: 1337882-89-9
• 化学式: C₂₇H₂₈N₄O₆
• 分子量: 504.543
• InChiKey: RRZSMNDLJQXDPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-(bis(methylsulfanyl)methylene)-5-methyl-2-phenyl-2,4-dihydropyrazol-3-one 在 sodium ethanolate 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 26.5h， 生成 1H-Pyrazole-4-carboxylic acid, 5,5a(2)-[1,3-propanediylbis(oxy)]bis[3-methyl-1-phenyl-, 4,4a(2)-dimethyl ester
  参考文献：
  名称：

  Synthesis of pyrazole-based 1,5-diaryl compounds as potent anti-inflammatory agents

  摘要：

  Series of 1,5-diaryl pyrazole ester derivatives have been synthesized and found to contain potent inhibitory activity against cyclooxygenase-2 (COX-2) enzyme. The article describes synthesis of the target pyrazole analogs and biological assay using Carrageenan induced rat paw for investigation.

  DOI：

  10.1007/s00044-011-9774-2

文献信息

• Synthesis of pyrazole-based 1,5-diaryl compounds as potent anti-inflammatory agents
  作者：Priyanka Shrivastava、Praveen Singh、Ashish Kumar Tewari

  DOI：10.1007/s00044-011-9774-2

  日期：2012.9

  Series of 1,5-diaryl pyrazole ester derivatives have been synthesized and found to contain potent inhibitory activity against cyclooxygenase-2 (COX-2) enzyme. The article describes synthesis of the target pyrazole analogs and biological assay using Carrageenan induced rat paw for investigation.