4-{1-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 490450
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)CC(c1ncccc1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)c1n(cnc1c1ccccc1)CC(c1ccccn1)N(C)C
• InChI: InChI=1S/C24H24N4O/c1-27(2)22(21-10-6-7-15-25-21)16-28-17-26-23(18-8-4-3-5-9-18)24(28)19-11-13-20(29)14-12-19/h3-15,17,22,29H,16H2,1-2H3
• InChIKey: GCGBTTIDUDBXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 4-{3-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-5-phenylimidazol-4-yl}phenol
• 别名: 4-{1-[2-(dimethylamino)-2-pyridin-2-ylethyl]-4-phenyl-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.82025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.134958
• LogD (pH = 7.4): 3.8740034
• Log P: 4.194062
• 摩尔折射率: 115.3662 cm^3
• 极化性: 47.281105 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.01
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6