1-(2-methoxyphenethyl)-4-decyl-1H-1,2,3-triazole | 1376605-95-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-(2-methoxyphenethyl)-4-decyl-1H-1,2,3-triazole
• 英文别名: 4-Decyl-1-[2-(2-methoxyphenyl)ethyl]triazole
• CAS: 1376605-95-6
• 化学式: C₂₁H₃₃N₃O
• 分子量: 343.513
• InChiKey: GMDCPKDJVPDDRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  25
• 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：
  39.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(2-methoxyphenethyl)-4-decyl-1H-1,2,3-triazole 在 copper dichloride 、 三甲基乙酸 作用下， 以 neat (no solvent) 为溶剂， 反应 46.0h， 以29%的产率得到5-chloro-4-decyl-1-(2-methoxyphenethyl)-1H-1,2,3-triazole
  参考文献：
  名称：

  无溶剂新戊酸/氯化铜共同促进 1,2,3-三唑的氯化

  摘要：

  通过在新戊酸中使用氯化铜 (II)，直接从 5H 取代的 1,2,3-三唑在 1,2,3-三唑的 5-位上开发了一种新的氯化反应。因此，一系列三唑以低到高的收率被氯化。

  DOI：

  10.1055/s-0032-1317446
• 作为产物：
  描述：

  2-甲氧基苯乙基溴 在 sodium azide 、 copper(II) sulfate 、 sodium ascorbate 、 sodium iodide 作用下， 以 水 、 N,N-二甲基甲酰胺 、 叔丁醇 为溶剂， 反应 24.0h， 生成 1-(2-methoxyphenethyl)-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.
• Solvent-Free Pivalic Acid/Copper Chloride Jointly Promoted Chlorination of 1,2,3-Triazoles
  作者：Christian Lherbet、Michel Baltas、Christophe Menendez、Nathalie Saffon

  DOI：10.1055/s-0032-1317446

  日期：——

  A novel chlorination reaction on the 5-position of 1,2,3-triazoles, directly from 5H-substituted 1,2,3-triazoles was developed by using copper(II) chloride in pivalic acid. A series of triazoles were thus chlorinated in low to good yields.

  通过在新戊酸中使用氯化铜 (II)，直接从 5H 取代的 1,2,3-三唑在 1,2,3-三唑的 5-位上开发了一种新的氯化反应。因此，一系列三唑以低到高的收率被氯化。