4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 847457
• 分子式: C18H15ClN4O
• 平均质量: 338.7909
• 单一同位素质量: 338.0934388
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1ccncc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C18H15ClN4O/c19-14-3-1-12(2-4-14)17-21-15-7-10-23(11-16(15)22-17)18(24)13-5-8-20-9-6-13/h1-6,8-9H,7,10-11H2,(H,21,22)
• InChIKey: NZSLHFMNBNVTSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.12

JChem

• 摩尔折射率: 103.022 cm^3
• 极化性: 35.593075 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
• Acid pKa: 11.7367325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8629667
• LogD (pH = 7.4): 2.0969934
• Log P: 2.101044