3-[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
• 化学式: C₂₆H₂₂N₂O₂
• 分子量: 394.473
• InChiKey: YREKHWZIJCZMEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one 、 氨基硫脲 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以60%的产率得到5-(3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl)-3-p-tolyl-4,5-dihydropyrazole-1-carbothioamide
  参考文献：
  名称：

  Novel pyrazole–pyrazoline hybrids endowed with thioamide as antimalarial agents: their synthesis and 3D-QSAR studies

  摘要：

  One of the most viable options to tackle the growing resistance to the antimalarial drugs is hybrid molecules. It involves combination of different scaffolds in one frame that may lead to compounds with diverse biological profiles. In this context, new hybrids of three different scaffolds viz pyrazole, pyrazoline and thiosemicarbazone moiety were incorporated into one single compound and evaluated for their in vitro schizontocidal activity against the CQ-sensitive 3D7 strain of Plasmodium falciparum. Compounds with significant in vitro antimalarial activity were further evaluated for cytotoxicity against VERO cell lines. The best active compound 48 exhibited an IC50 of 1.13 mu M. The in vitro results were further validated by quantitative structure-activity relationship (QSAR).

  DOI：

  10.3109/14756366.2014.958081
• 作为产物：
  描述：

  4-methoxyacetophenone phenylhydrazone 在 sodium hydroxide 、 三氯氧磷 作用下， 以 甲醇 为溶剂， 生成 3-[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
  参考文献：
  名称：

  Novel pyrazole–pyrazoline hybrids endowed with thioamide as antimalarial agents: their synthesis and 3D-QSAR studies

  摘要：

  One of the most viable options to tackle the growing resistance to the antimalarial drugs is hybrid molecules. It involves combination of different scaffolds in one frame that may lead to compounds with diverse biological profiles. In this context, new hybrids of three different scaffolds viz pyrazole, pyrazoline and thiosemicarbazone moiety were incorporated into one single compound and evaluated for their in vitro schizontocidal activity against the CQ-sensitive 3D7 strain of Plasmodium falciparum. Compounds with significant in vitro antimalarial activity were further evaluated for cytotoxicity against VERO cell lines. The best active compound 48 exhibited an IC50 of 1.13 mu M. The in vitro results were further validated by quantitative structure-activity relationship (QSAR).

  DOI：

  10.3109/14756366.2014.958081