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

• ChemBase编号: 482347
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1ccncc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C18H16N4O/c23-18(14-6-9-19-10-7-14)22-11-8-15-16(12-22)21-17(20-15)13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,20,21)
• InChIKey: KCPHBWJTIJTOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• 别名: 5-isonicotinoyl-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2585905
• LogD (pH = 7.4): 1.4929415
• Log P: 1.4969993
• 摩尔折射率: 98.2172 cm^3
• 极化性: 33.72802 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2