1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[1-(2-methylbenzyl)-1H-1,2,3-triazol4-yl]-2-propanol | 1373760-55-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[1-(2-methylbenzyl)-1H-1,2,3-triazol4-yl]-2-propanol
• 英文别名: 2-(2,4-Difluorophenyl)-1-[1-[(2-methylphenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• CAS: 1373760-55-4
• 化学式: C₂₁H₂₀F₂N₆O
• 分子量: 410.426
• InChiKey: QYJUOLFAYKZTQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  81.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1,3-二氟苯 在 aluminum (III) chloride 、 sodium azide 、 碳酸氢钠 、 锌 作用下， 以 四氢呋喃 、 二甲基亚砜 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 25.0h， 生成 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[1-(2-methylbenzyl)-1H-1,2,3-triazol4-yl]-2-propanol
  参考文献：
  名称：

  New triazole derivatives as antifungal agents: Synthesis via click reaction, in vitro evaluation and molecular docking studies

  摘要：

  A series of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted-2-propanols (5a-5y) which are analogues of fluconazole, have been designed and synthesized via Cu(I)-catalyzed azide-alkyne cycloaddition on the basis of computational docking experiments to the active site of the cytochrome P450 14 alpha-demethylase (CYP51). The in vitro antifungal activities of all the target compounds were evaluated against eight human pathogenic fungi. Compound 5l showed the best antifungal activities. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.042

文献信息

• New triazole derivatives as antifungal agents: Synthesis via click reaction, in vitro evaluation and molecular docking studies
  作者：Yan Zou、Qingjie Zhao、Jun Liao、Honggang Hu、Shichong Yu、Xiaoyun Chai、Mingjuan Xu、Qiuye Wu

  DOI：10.1016/j.bmcl.2012.02.042

  日期：2012.4

  A series of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted-2-propanols (5a-5y) which are analogues of fluconazole, have been designed and synthesized via Cu(I)-catalyzed azide-alkyne cycloaddition on the basis of computational docking experiments to the active site of the cytochrome P450 14 alpha-demethylase (CYP51). The in vitro antifungal activities of all the target compounds were evaluated against eight human pathogenic fungi. Compound 5l showed the best antifungal activities. (C) 2012 Elsevier Ltd. All rights reserved.