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

• ChemBase编号: 423950
• 分子式: C24H21N3O
• 平均质量: 367.44304
• 单一同位素质量: 367.16846231
• SMILES: n1c(c(n(c1)CCc1ncccc1)c1ccc(C(=O)C)cc1)c1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C24H21N3O/c1-18(28)19-10-12-21(13-11-19)24-23(20-7-3-2-4-8-20)26-17-27(24)16-14-22-9-5-6-15-25-22/h2-13,15,17H,14,16H2,1H3
• InChIKey: NBCXEMMWWOLQCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.048544
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5929968
• LogD (pH = 7.4): 4.0534616
• Log P: 4.061687
• 摩尔折射率: 110.7231 cm^3
• 极化性: 45.134277 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.73
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 6