2-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 314733
• 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)CCc1ccccc1)CC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)Cn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H23N3O/c28-23(21-12-7-15-25-16-21)17-27-18-26-24(20-10-5-2-6-11-20)22(27)14-13-19-8-3-1-4-9-19/h1-12,15-16,18,23,28H,13-14,17H2
• InChIKey: OXEGGGLODKDUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[4-phenyl-5-(2-phenylethyl)imidazol-1-yl]-1-(pyridin-3-yl)ethanol
• 别名: 2-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.767647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6288323
• LogD (pH = 7.4): 4.2651873
• Log P: 4.28845
• 摩尔折射率: 111.4616 cm^3
• 极化性: 44.20299 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.37
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7