2-(2,4-Dichlorophenyl)-1-[methyl-[(4-nitrophenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol | 1023953-43-6

• 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: 2-(2,4-Dichlorophenyl)-1-[methyl-[(4-nitrophenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
• CAS: 1023953-43-6
• 化学式: C₁₉H₁₉Cl₂N₅O₃
• 分子量: 436.298
• InChiKey: FIKDRAWYYRUNBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(2,4-Dichlorophenyl)-1-[methyl-[(4-nitrophenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 20.0 ℃ 、500.01 kPa 条件下， 反应 1.5h， 以47%的产率得到1-[(4-Aminophenyl)methyl-methylamino]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
  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：

  聚合甲醛 、 2-(2,4-Dichlorophenyl)-1-[(4-nitrophenyl)methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol 在 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以76%的产率得到2-(2,4-Dichlorophenyl)-1-[methyl-[(4-nitrophenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
  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

文献信息

• Design, synthesis, and evaluation of 1-(N-benzylamino)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents
  作者：Francis Giraud、Cédric Logé、Fabrice Pagniez、Damien Crepin、Patrice Le Pape、Marc Le Borgne

  DOI：10.1016/j.bmcl.2008.02.027

  日期：2008.3

  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.