1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-cyclohexylthiosemicarbazide | 1322724-49-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-cyclohexylthiosemicarbazide
• 英文别名: 1-Cyclohexyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
• CAS: 1322724-49-1
• 化学式: C₁₄H₂₃N₅OS
• 分子量: 309.436
• InChiKey: PHKXKNFVGSJFFJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  103
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-cyclohexylthiosemicarbazide 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 7.0h， 以82%的产率得到5-(3,5-dimethyl-1H-pyrazol-1-yl methyl)-4-cyclohexyl-2H-1,2,4-triazole-3-thione
  参考文献：
  名称：

  Synthesis and anti-inflammatory activity of some pyrazole derivatives

  摘要：

  A novel series of pyrazoles containing benzenesulfonamides, 1,3,4-oxadiazole-2-thiones, 4-substituted-1,2,4-triazole-3-thiones, and 2-substituted-1,3,4-thiadiazoles has been synthesized. Anti-inflammatory activity of some synthesized compounds was evaluated in vivo utilizing a standard acute carrageenan-induced paw edema method. The most active anti-inflammatory agents 3, 8f, and 10f were evaluated for ulcerogenic liability in rats compared to indomethacin and celecoxib as reference standards. Molecular modeling studies were initiated herein to validate the attained pharmacological data and provide understandable evidence for the observed anti-inflammatory behavior.

  DOI：

  10.1007/s00044-011-9691-4
• 作为产物：
  描述：

  2-(3,5-二甲基-1H-吡唑-1-基)乙酸乙酯 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 6.0h， 生成 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-cyclohexylthiosemicarbazide
  参考文献：
  名称：

  Synthesis and anti-inflammatory activity of some pyrazole derivatives

  摘要：

  A novel series of pyrazoles containing benzenesulfonamides, 1,3,4-oxadiazole-2-thiones, 4-substituted-1,2,4-triazole-3-thiones, and 2-substituted-1,3,4-thiadiazoles has been synthesized. Anti-inflammatory activity of some synthesized compounds was evaluated in vivo utilizing a standard acute carrageenan-induced paw edema method. The most active anti-inflammatory agents 3, 8f, and 10f were evaluated for ulcerogenic liability in rats compared to indomethacin and celecoxib as reference standards. Molecular modeling studies were initiated herein to validate the attained pharmacological data and provide understandable evidence for the observed anti-inflammatory behavior.

  DOI：

  10.1007/s00044-011-9691-4