2-(1H-imidazol-2-yl)-1-(2-methoxy-5-methylphenyl)-1H-imidazole

• ChemBase编号: 592027
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1(c(c2ncc[nH]2)ncc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1ncc[nH]1)C
• InChI: InChI=1S/C14H14N4O/c1-10-3-4-12(19-2)11(9-10)18-8-7-17-14(18)13-15-5-6-16-13/h3-9H,1-2H3,(H,15,16)
• InChIKey: QHQWWDQACVNLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-1-(2-methoxy-5-methylphenyl)-1H-imidazole
• IUPAC传统名: 2-(1H-imidazol-2-yl)-1-(2-methoxy-5-methylphenyl)imidazole
• 别名: 1-(2-methoxy-5-methylphenyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 11.151885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2639363
• LogD (pH = 7.4): 2.3742874
• Log P: 2.3760056
• 摩尔折射率: 103.5326 cm^3
• 极化性: 28.10789 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.74
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3