4-[[[2-(2,4-Dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]benzonitrile | 1023953-41-4

• 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: 4-[[[2-(2,4-Dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]benzonitrile
• CAS: 1023953-41-4
• 化学式: C₁₉H₁₇Cl₂N₅O
• 分子量: 402.283
• InChiKey: RIXHKZWRTDOMSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  86.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 4-[[[2-(2,4-Dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]benzonitrile 在 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以63%的产率得到4-[[[2-(2,4-Dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]benzonitrile
  参考文献：
  名称：

  Design, synthesis, and evaluation of 1-(N-benzylamino)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents

  摘要：

  A series of 1-(N-benzylamino)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols 6a-c, 7a-c, 8a, and 9a were prepared in five steps and evaluated for their antifungal activity. The most active compound 7b was docked into a home-made 3D model of the targeted enzyme confirming the importance of Tyr118, His377, and Ser378 residues in its binding mode. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.027
• 作为产物：
  描述：

  1-Amino-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol 、 对氰基溴化苄 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 以56%的产率得到4-[[[2-(2,4-Dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]benzonitrile
  参考文献：
  名称：

  Design, synthesis, and evaluation of 1-(N-benzylamino)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents

  摘要：

  A series of 1-(N-benzylamino)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols 6a-c, 7a-c, 8a, and 9a were prepared in five steps and evaluated for their antifungal activity. The most active compound 7b was docked into a home-made 3D model of the targeted enzyme confirming the importance of Tyr118, His377, and Ser378 residues in its binding mode. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.027