(1S,2S)-2-[4-phenyl-5-(quinolin-5-yl)-1H-imidazol-1-yl]cyclohexan-1-ol

• ChemBase编号: 350327
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: n1(c(c(nc1)c1ccccc1)c1c2c(nccc2)ccc1)[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1n1cnc(c1c1cccc2c1cccn2)c1ccccc1
• InChI: InChI=1S/C24H23N3O/c28-22-14-5-4-13-21(22)27-16-26-23(17-8-2-1-3-9-17)24(27)19-10-6-12-20-18(19)11-7-15-25-20/h1-3,6-12,15-16,21-22,28H,4-5,13-14H2/t21-,22-/m0/s1
• InChIKey: SWHJOLFYUJMFSS-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[4-phenyl-5-(quinolin-5-yl)-1H-imidazol-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[4-phenyl-5-(quinolin-5-yl)imidazol-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-(4-phenyl-5-quinolin-5-yl-1H-imidazol-1-yl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.512337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3396826
• LogD (pH = 7.4): 4.557119
• Log P: 4.5607758
• 摩尔折射率: 109.9844 cm^3
• 极化性: 46.72411 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.35
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3