1-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)-4-(p-tolyl)-1H-1,2,3-triazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)-4-(p-tolyl)-1H-1,2,3-triazole
• 英文别名: 1-[2-(2-Methyl-5-nitroimidazol-1-yl)ethyl]-4-(4-methylphenyl)triazole；1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(4-methylphenyl)triazole
• 化学式: C₁₅H₁₆N₆O₂
• 分子量: 312.331
• InChiKey: VQTCNLOBXWEZPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  94.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  甲硝唑 在 4-二甲氨基吡啶 、 copper(l) iodide 、 sodium azide 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 11.0h， 生成 1-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)-4-(p-tolyl)-1H-1,2,3-triazole
  参考文献：
  名称：

  新型甲硝唑连接的 1H-1,2,3-三唑和羧酸盐部分对 α-葡萄糖苷酶的生化和计算抑制：动力学和动态研究

  摘要：

  在当前的研究中，通过体外计算方法评估了含有 1H-1,2,3-三唑和羧酸盐部分的甲硝唑衍生物的抗糖尿病潜力。

  DOI：

  10.1080/07391102.2024.2322622

文献信息

• Metronidazole-triazole conjugates: Activity against Clostridium difficile and parasites
  作者：Angie M. Jarrad、Tomislav Karoli、Anjan Debnath、Chin Yen Tay、Johnny X. Huang、Geraldine Kaeslin、Alysha G. Elliott、Yukiko Miyamoto、Soumya Ramu、Angela M. Kavanagh、Johannes Zuegg、Lars Eckmann、Mark A.T. Blaskovich、Matthew A. Cooper

  DOI：10.1016/j.ejmech.2015.06.019

  日期：2015.8

  Metronidazole has been used clinically for over 50 years as an antiparasitic and broad-spectrum antibacterial agent effective against anaerobic bacteria. However resistance to metronidazole in parasites and bacteria has been reported, and improved second-generation metronidazole analogues are needed. The copper catalysed Huigsen azide-alkyne 1,3-dipolar cycloaddition offers a way to efficiently assemble new libraries of metronidazole analogues. Several new metronidazole-triazole conjugates (Mtz-triazoles) have been identified with excellent broad spectrum antimicrobial and antiparasitic activity targeting Clostridium difficile, Entamoeba histolytica and Giardia lambda. Cross resistance to metronidazole was observed against stable metronidazole resistant C. difficile and G.. lamblia strains. However for the most potent Mtz-triazoles, the activity remained in a therapeutically relevant window. (C) 2015 The Authors. Published by Elsevier Masson SAS. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
• Biochemical and computational inhibition of α-glucosidase by novel metronidazole-linked 1 <i>H</i> -1,2,3-triazole and carboxylate moieties: kinetics and dynamic investigations
  作者：Saeed Ullah、Sobia Ahsan Halim、Muhammad Waqas、Farheen Mansoor、Satya Kumar Avula、Farhan A. Khan、Muhammad Perviaz、Hanan A. Ogaly、Ajmal Khan、Ahmed Al-Harrasi

  DOI：10.1080/07391102.2024.2322622

  日期：——

  In the current study, metronidazole derivatives containing 1H-1,2,3-triazole and carboxylate moieties were evaluated in vitro and by computational methods for their anti-diabetic potential to insig...

  在当前的研究中，通过体外计算方法评估了含有 1H-1,2,3-三唑和羧酸盐部分的甲硝唑衍生物的抗糖尿病潜力。