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

• ChemBase编号: 427365
• 分子式: C18H18N2O
• 平均质量: 278.34832
• 单一同位素质量: 278.14191321
• SMILES: n1c(c(n(c1)Cc1ccc(cc1)CO)C)c1ccccc1
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1C)c1ccccc1
• InChI: InChI=1S/C18H18N2O/c1-14-18(17-5-3-2-4-6-17)19-13-20(14)11-15-7-9-16(12-21)10-8-15/h2-10,13,21H,11-12H2,1H3
• InChIKey: WLZVQLUJTUSNRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.035561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6131704
• LogD (pH = 7.4): 3.2402122
• Log P: 3.2682123
• 摩尔折射率: 85.2519 cm^3
• 极化性: 33.73746 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.61
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4