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

• ChemBase编号: 367261
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H17N7O/c28-20(15-9-5-4-8-14(15)19-23-25-26-24-19)27-11-10-16-17(12-27)22-18(21-16)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)(H,23,24,25,26)
• InChIKey: ULUBNCJNMBJFKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1091766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5700938
• LogD (pH = 7.4): 0.3887344
• Log P: 0.64283
• 摩尔折射率: 127.7363 cm^3
• 极化性: 39.96398 Å^3
• 极化表面积: 103.45 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3