1-(3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 344078
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1cc(C(=O)C)ccc1)C2
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-14(25)16-8-5-9-17(12-16)21(26)24-11-10-18-19(13-24)23-20(22-18)15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,22,23)
• InChIKey: NGQGAXCVYZNPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethanone
• 别名: 1-{3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 11.739877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0366983
• LogD (pH = 7.4): 2.2682967
• Log P: 2.272319
• 摩尔折射率: 110.7769 cm^3
• 极化性: 38.359783 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.18
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3