(4-methoxyphenyl)(diphenyl)(1H-1,2,4-triazol-1yl)methane | 1165800-60-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: (4-methoxyphenyl)(diphenyl)(1H-1,2,4-triazol-1yl)methane
• 英文别名: 1-[(4-Methoxyphenyl)-diphenylmethyl]-1,2,4-triazole
• CAS: 1165800-60-1
• 化学式: C₂₂H₁₉N₃O
• 分子量: 341.412
• InChiKey: JHXLYXVBHOVBLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  39.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1H-1,2,4-三唑 、 4-甲氧基三苯基氯甲烷 在 sodium hydroxide 、 四乙基碘化铵 、 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 27.0h， 以87%的产率得到(4-methoxyphenyl)(diphenyl)(1H-1,2,4-triazol-1yl)methane
  参考文献：
  名称：

  Design, synthesis, and antifungal activity of triazole and benzotriazole derivatives

  摘要：

  This study describes the design, synthesis and evaluation of a novel series of 1,2,4-triazole and benzotriazole derivatives as inhibitors of cytochrome P450 14 alpha-demethylase (14DM). The chemical structures of the new compounds were confirmed by elemental and spectral (H-1 NMR, C-13 NMR, Mass) analyses. Compounds were designed by a generating virtual library of compounds and docking them into the enzyme active site. Furthermore, they were found to have in vitro activity against Microsporum canis, Trichophyton mentagrophyte, Trichophyton rubrum, Epidermophyton floccosum, and Candida albicans comparable to fluconazole and clotrimazole. (C) 2008 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2008.07.012

文献信息

• Design, synthesis, and antifungal activity of triazole and benzotriazole derivatives
  作者：Zahra Rezaei、Soghra Khabnadideh、Keyvan Pakshir、Zahra Hossaini、Fatemeh Amiri、Elham Assadpour

  DOI：10.1016/j.ejmech.2008.07.012

  日期：2009.7

  This study describes the design, synthesis and evaluation of a novel series of 1,2,4-triazole and benzotriazole derivatives as inhibitors of cytochrome P450 14 alpha-demethylase (14DM). The chemical structures of the new compounds were confirmed by elemental and spectral (H-1 NMR, C-13 NMR, Mass) analyses. Compounds were designed by a generating virtual library of compounds and docking them into the enzyme active site. Furthermore, they were found to have in vitro activity against Microsporum canis, Trichophyton mentagrophyte, Trichophyton rubrum, Epidermophyton floccosum, and Candida albicans comparable to fluconazole and clotrimazole. (C) 2008 Elsevier Masson SAS. All rights reserved.