(4-{2-[(3,4-dimethylphenyl)thio]benzyl}-5-methyl-3-phenyl-1H-pyrazol-1-yl)acetic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (4-{2-[(3,4-dimethylphenyl)thio]benzyl}-5-methyl-3-phenyl-1H-pyrazol-1-yl)acetic acid
• 化学式: C₂₇H₂₆N₂O₂S
• 分子量: 442.582
• InChiKey: SPGZRHPVOYIKSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  32.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (4-{2-[(3,4-dimethylphenyl)thio]benzyl}-5-methyl-3-phenyl-1H-pyrazol-1-yl)acetic acid 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 (4-{2-[(3,4-dimethylphenyl)sulfonyl]benzyl}-5-methyl-3-phenyl-1H-pyrazol-1-yl)acetic acid
  参考文献：
  名称：

  2-(1H-Pyrazol-1-yl)acetic acids as chemoattractant receptor-homologous molecule expressed on Th2 lymphocytes (CRTh2) antagonists

  摘要：

  In this manuscript, the synthesis and biological activity of a series of pyrazole acetic acid derivatives as CRTh2 antagonists is presented. Biological evaluation in vitro revealed that the pyrazole core showed in several cases a different structure activity relationship (SAR) to that of related indole acetic acid. A potent series of ortho-sulfonyl benzyl substituents was found, from which compounds 27 and 63 were advanced to in vivo profiling. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.10.072
• 作为产物：
  描述：

  在 铜 、 sodium hydride 、 potassium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 19.5h， 生成 (4-{2-[(3,4-dimethylphenyl)thio]benzyl}-5-methyl-3-phenyl-1H-pyrazol-1-yl)acetic acid
  参考文献：
  名称：

  2-(1H-Pyrazol-1-yl)acetic acids as chemoattractant receptor-homologous molecule expressed on Th2 lymphocytes (CRTh2) antagonists

  摘要：

  In this manuscript, the synthesis and biological activity of a series of pyrazole acetic acid derivatives as CRTh2 antagonists is presented. Biological evaluation in vitro revealed that the pyrazole core showed in several cases a different structure activity relationship (SAR) to that of related indole acetic acid. A potent series of ortho-sulfonyl benzyl substituents was found, from which compounds 27 and 63 were advanced to in vivo profiling. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.10.072