4-methyl-N-(2-methylpropyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide | 1019283-26-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-methyl-N-(2-methylpropyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
• CAS: 1019283-26-1
• 化学式: C₁₅H₂₁N₃S
• 分子量: 275.418
• InChiKey: HXYZJXSFPHSHAK-UHFFFAOYSA-N

物化性质

• 熔点：
  105 °C(Solvent: Chloroform)
• 沸点：
  375.5±25.0 °C(predicted)
• 密度：
  1.13±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-isobutylthiosemicarbazide 、 2-苯甲酰基丙基二甲基氯化铵 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 48.0h， 以36%的产率得到4-methyl-N-(2-methylpropyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
  参考文献：
  名称：

  Novel Pd(II) complexes of 1-N-substituted 3-phenyl-2-pyrazoline derivatives and evaluation of antiamoebic activity

  摘要：

  Cyclization of Mannich base with N(4)-substituted thiosemicarbazides by different aliphatic, aromatic and cyclic amines afforded a series of new 1-N-substituted cyclised pyrazoline analogues of thiosemicarbazones (PYZ-TSC) 1-10. Reaction of [Pd(DMSO)(2)Cl(2)] with pyrazoline derivatives led to new palladium(II) complexes [Pd(PYZ-TSC)Cl(2)] 1a-10a. The structures of all the compounds were characterized by spectroscopic methods. It was concluded that the pyrazoline thiosemicarbazone derivatives have two chelating arms, one attached at the 2-position of the pyrazole ring (that is, N donor) and other (S donor) linked to the thiosemicarbazone branch. The determination of antiamoebic activity of all the compounds was done using HM1:-IMSS strain of Entamoeba histolytica, among all the complexes, 8a showed the most promising IC(50) = 0.37 mu M vs. IC(50) = 1.81 mu M of metronidazole, the reference drug. MTT assay showed that the compounds are non-toxic to human kidney epithelial cell line. (c) 2007 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2007.03.021