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

• ChemBase编号: 417040
• 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)c1c(C(=O)C)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-14(25)16-9-5-6-10-17(16)21(26)24-12-11-18-19(13-24)23-20(22-18)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,23)
• InChIKey: LNOLUURVDLSTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethanone
• 别名: 1-{2-[(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: 11.739829
• 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: 38.362293 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: 0.88
• LOG S: -2.47
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3