1-(3-Tert-butyl-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-one | 132408-65-2

• 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-(3-Tert-butyl-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-one
• 英文别名: 1-(3-tert-butyl-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-one
• CAS: 132408-65-2
• 化学式: C₁₁H₁₉N₃O
• 分子量: 209.291
• InChiKey: YRJUMDNEAVHNCR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  三甲基乙酰氯 、 3-(叔丁基)-1H-1,2,4-噻唑 生成 1-(3-Tert-butyl-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-one
  参考文献：
  名称：

  Alkyl substituent effects on the neutral hydrolysis of 1-acyl-(3-substituted)-1,2,4-triazoles in highly aqueous reaction media. The importance of solvation

  摘要：

  The importance of solvation in determining substituent effects of alkyl groups has been assessed in a quantitative study of the medium effects of ethanol and 1-propanol on the neutral hydrolysis of 18 1-acyl-(3-substituted)-1,2,4-triazoles in highly aqueous solutions. The dependence of the pseudo-first-order rate constants for hydrolysis on the molality of added cosolvent is analyzed in terms of pairwise Gibbs function interaction parameters and individual group contributions to the overall medium effect. It is found that the alkyl substituent effects depend on the presence of the cosolvent and that this medium dependence is different for different alkyl groups. In addition, the effect is sensitive to the position of the substituent and the overall hydrophobicity of the substrate. Alkyl substituent effects have also been examined for the acid-catalyzed hydrolysis of a series of 1-acyl-(3-substituted)-1,2,4-triazoles. The solvation dependence of alkyl substituent effects is discussed in terms of changes in hydration of the substrate during the activation process.

  DOI：

  10.1021/jo00005a032

文献信息

• Alkyl substituent effects on the neutral hydrolysis of 1-acyl-(3-substituted)-1,2,4-triazoles in highly aqueous reaction media. The importance of solvation
  作者：Wilfried Blokzijl、Michael J. Blandamer、Jan B. F. N. Engberts

  DOI：10.1021/jo00005a032

  日期：1991.3

  The importance of solvation in determining substituent effects of alkyl groups has been assessed in a quantitative study of the medium effects of ethanol and 1-propanol on the neutral hydrolysis of 18 1-acyl-(3-substituted)-1,2,4-triazoles in highly aqueous solutions. The dependence of the pseudo-first-order rate constants for hydrolysis on the molality of added cosolvent is analyzed in terms of pairwise Gibbs function interaction parameters and individual group contributions to the overall medium effect. It is found that the alkyl substituent effects depend on the presence of the cosolvent and that this medium dependence is different for different alkyl groups. In addition, the effect is sensitive to the position of the substituent and the overall hydrophobicity of the substrate. Alkyl substituent effects have also been examined for the acid-catalyzed hydrolysis of a series of 1-acyl-(3-substituted)-1,2,4-triazoles. The solvation dependence of alkyl substituent effects is discussed in terms of changes in hydration of the substrate during the activation process.