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

• ChemBase编号: 774143
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)Cn1cnc(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C18H22N2O/c21-12-18(9-4-10-18)11-20-13-19-16(17(20)15-7-8-15)14-5-2-1-3-6-14/h1-3,5-6,13,15,21H,4,7-12H2
• InChIKey: JFILQEGCOXYGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4920712
• LogD (pH = 7.4): 3.0380538
• Log P: 3.0572338
• 摩尔折射率: 83.7326 cm^3
• 极化性: 33.70401 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: 2.97
• LOG S: -3.8
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5