4-(4-ethoxyphenyl)-2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 354932
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2nc(c[nH]2)c2ccc(cc2)OCC)c(nc([nH]1)CC)C
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1[nH]c(nc1C)CC
• InChI: InChI=1S/C17H20N4O/c1-4-15-19-11(3)16(21-15)17-18-10-14(20-17)12-6-8-13(9-7-12)22-5-2/h6-10H,4-5H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: MVEFQTUMHGQFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxyphenyl)-2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 4-(4-ethoxyphenyl)-2-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1H-imidazole
• 别名: 4-(4-ethoxyphenyl)-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.334717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2324345
• LogD (pH = 7.4): 2.8494177
• Log P: 2.8682604
• 摩尔折射率: 96.5818 cm^3
• 极化性: 34.92936 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.01
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5