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

• ChemBase编号: 427113
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n(cnc1c1ccccc1)Cc1ccc(cc1)CO)c1n(cnc1)CC
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1cncn1CC)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-2-25-15-23-12-20(25)22-21(19-6-4-3-5-7-19)24-16-26(22)13-17-8-10-18(14-27)11-9-17/h3-12,15-16,27H,2,13-14H2,1H3
• InChIKey: GCUOECFBRGVKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5666776
• LogD (pH = 7.4): 3.0026467
• Log P: 3.0178926
• 摩尔折射率: 107.5935 cm^3
• 极化性: 43.355873 Å^3
• 极化表面积: 55.87 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: 1
• Log P: 4.26
• LOG S: -5.45
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6