1-(3,5-dimethoxybenzyl)-4-decyl-1H-1,2,3-triazole | 1376606-05-1

• 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-(3,5-dimethoxybenzyl)-4-decyl-1H-1,2,3-triazole
• 英文别名: 4-Decyl-1-[(3,5-dimethoxyphenyl)methyl]triazole
• CAS: 1376606-05-1
• 化学式: C₂₁H₃₃N₃O₂
• 分子量: 359.512
• InChiKey: VJDATVLLNRFQNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  26
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  49.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-十二炔 、 1-(azidomethyl)-3,5-dimethoxybenzene 在 copper(II) sulfate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 24.0h， 以70%的产率得到1-(3,5-dimethoxybenzyl)-4-decyl-1H-1,2,3-triazole
  参考文献：
  名称：

  Chemical synthesis and biological evaluation of triazole derivatives as inhibitors of InhA and antituberculosis agents

  摘要：

  A series of triazoles have been prepared and evaluated as inhibitors of InhA as well as inhibitors of Mycobacterium tuberculosis H37Rv. Several of these new compounds possess a good activity against InhA, particularly compounds 17 and 18 for which molecular docking has been performed. Concerning their activities against M. tuberculosis H37Rv strain, two of them, 3 and 12, were found to be good inhibitors with MIC values of 0.50 and 0.25 mu g/ml, respectively. Particularly, compound 12 presenting the best MIC value of all compounds tested (0.6 mu M) is totally inactive against InhA. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.029

文献信息

• Chemical synthesis and biological evaluation of triazole derivatives as inhibitors of InhA and antituberculosis agents
  作者：Christophe Menendez、Aurélien Chollet、Frédéric Rodriguez、Cyril Inard、Maria Rosalia Pasca、Christian Lherbet、Michel Baltas

  DOI：10.1016/j.ejmech.2012.03.029

  日期：2012.6

  A series of triazoles have been prepared and evaluated as inhibitors of InhA as well as inhibitors of Mycobacterium tuberculosis H37Rv. Several of these new compounds possess a good activity against InhA, particularly compounds 17 and 18 for which molecular docking has been performed. Concerning their activities against M. tuberculosis H37Rv strain, two of them, 3 and 12, were found to be good inhibitors with MIC values of 0.50 and 0.25 mu g/ml, respectively. Particularly, compound 12 presenting the best MIC value of all compounds tested (0.6 mu M) is totally inactive against InhA. (C) 2012 Elsevier Masson SAS. All rights reserved.