(4-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol

• ChemBase编号: 777934
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ccc(cc2)CO)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)Cc1ccc(cc1)CO)C
• InChI: InChI=1S/C23H24N4O/c1-3-20-25-16(2)21(26-20)23-22(19-7-5-4-6-8-19)24-15-27(23)13-17-9-11-18(14-28)12-10-17/h4-12,15,28H,3,13-14H2,1-2H3,(H,25,26)
• InChIKey: TWJUURPOXJBCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}phenyl)methanol
• 别名: {4-[(2'-ethyl-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 13.362227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4439187
• LogD (pH = 7.4): 3.3519237
• Log P: 3.3923793
• 摩尔折射率: 111.6073 cm^3
• 极化性: 45.119846 Å^3
• 极化表面积: 66.73 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: 3.26
• LOG S: -4.7
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6