{1-[(4,5-diphenyl-1H-imidazol-1-yl)methyl]cyclobutyl}methanol

• ChemBase编号: 821487
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccccc1)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)Cn1cnc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O/c24-15-21(12-7-13-21)14-23-16-22-19(17-8-3-1-4-9-17)20(23)18-10-5-2-6-11-18/h1-6,8-11,16,24H,7,12-15H2
• InChIKey: ZHMBYORJPDOTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4,5-diphenyl-1H-imidazol-1-yl)methyl]cyclobutyl}methanol
• IUPAC传统名: {1-[(4,5-diphenylimidazol-1-yl)methyl]cyclobutyl}methanol
• 别名: {1-[(4,5-diphenyl-1H-imidazol-1-yl)methyl]cyclobutyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7544947
• LogD (pH = 7.4): 3.9966447
• Log P: 4.0011296
• 摩尔折射率: 96.4032 cm^3
• 极化性: 40.047375 Å^3
• 极化表面积: 38.05 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: 2
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.99
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5