1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[N-isopropyl-N-(4-bromobenzyl)amino]-2-propanol | 1122509-59-4

• 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-[N-isopropyl-N-(4-bromobenzyl)amino]-2-propanol
• 英文别名: 1-[(4-Bromophenyl)methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• CAS: 1122509-59-4
• 化学式: C₂₁H₂₃BrF₂N₄O
• 分子量: 465.341
• InChiKey: REQWQXWXJFMGGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  54.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(iso-propylamino)-propan-2-ol hydrochloride 、 对溴溴苄 在 potassium carbonate 、 potassium iodide 作用下， 以 乙腈 为溶剂， 生成 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[N-isopropyl-N-(4-bromobenzyl)amino]-2-propanol
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of novel 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted benzylamino-2-propanols

  摘要：

  Based on the results of computational docking to the active site of the cytochrome P450 14 alpha-demethylase (CYP51), a series of 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted benzylamino-2-propanols as analogs of fluconazole were designed, synthesized, and evaluated as antifungal agents. Results of preliminary antifungal tests against eight human pathogenic fungi in vitro showed that all the title compounds exhibited excellent activities with broad spectrum. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.048

文献信息

• Design, synthesis, and biological evaluation of novel 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted benzylamino-2-propanols
  作者：Xiaoyun Chai、Jun Zhang、Shichong Yu、Honggang Hu、Yan Zou、Qingjie Zhao、Zhigang Dan、Dazhi Zhang、Qiuye Wu

  DOI：10.1016/j.bmcl.2009.01.048

  日期：2009.3

  Based on the results of computational docking to the active site of the cytochrome P450 14 alpha-demethylase (CYP51), a series of 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted benzylamino-2-propanols as analogs of fluconazole were designed, synthesized, and evaluated as antifungal agents. Results of preliminary antifungal tests against eight human pathogenic fungi in vitro showed that all the title compounds exhibited excellent activities with broad spectrum. (C) 2009 Elsevier Ltd. All rights reserved.