1-(imidazol-1-ylmethyl)-4-(pyrazol-1-ylmethyl)benzene | 222720-90-3

• 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-(imidazol-1-ylmethyl)-4-(pyrazol-1-ylmethyl)benzene
• 英文别名: 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyrazole
• CAS: 222720-90-3
• 化学式: C₁₄H₁₄N₄
• 分子量: 238.292
• InChiKey: LCMGERJOGKGICL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  35.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(imidazol-1-ylmethyl)-4-(pyrazol-1-ylmethyl)benzene 、 碘甲烷 以 乙腈 为溶剂， 反应 24.0h， 以60%的产率得到α-(3-methylbenzimidazolium)-α'-(2-methylpyrazolium)-p-xylene diiodide
  参考文献：
  名称：

  Synthesis and structural studies of some [14]paracyclo-bis-(1,2)pyrazolium- and (1,3)imidazolium-phanes

  摘要：

  The crystal and molecular structure of [1(4)]paracyclo-bis-(1,2)pyrazoliumphane dibromide (la) has been determined. The compound exists in the solid state in the chair (C) conformation while both chair (C) and boat (B) conformations are present in solution in comparable amounts. The barrier to the C reversible arrow B interconversion has been determined by H-1 NMR spectroscopy (Delta G(double dagger) approximate to 17 kcal mol(-1)). AM1 semiempirical calculations conveniently reproduce the difference ill stability between the chair (C) and the boat (B) conformations. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00013-7
• 作为产物：
  描述：

  1,4-二(溴甲基)苯 、 alkaline earth salt of/the/ methylsulfuric acid 以 xylene 为溶剂， 反应 12.0h， 生成 1-(imidazol-1-ylmethyl)-4-(pyrazol-1-ylmethyl)benzene
  参考文献：
  名称：

  Synthesis and structural studies of some [14]paracyclo-bis-(1,2)pyrazolium- and (1,3)imidazolium-phanes

  摘要：

  The crystal and molecular structure of [1(4)]paracyclo-bis-(1,2)pyrazoliumphane dibromide (la) has been determined. The compound exists in the solid state in the chair (C) conformation while both chair (C) and boat (B) conformations are present in solution in comparable amounts. The barrier to the C reversible arrow B interconversion has been determined by H-1 NMR spectroscopy (Delta G(double dagger) approximate to 17 kcal mol(-1)). AM1 semiempirical calculations conveniently reproduce the difference ill stability between the chair (C) and the boat (B) conformations. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00013-7