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

• ChemBase编号: 666858
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: n1(nnnc1C)c1cc(C(=O)N2Cc3c([nH]cn3)CC2)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H15N7O/c1-10-18-19-20-22(10)12-4-2-3-11(7-12)15(23)21-6-5-13-14(8-21)17-9-16-13/h2-4,7,9H,5-6,8H2,1H3,(H,16,17)
• InChIKey: LUAXJKMCKGZZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.680788
• LogD (pH = 7.4): -0.16627209
• Log P: -0.14960954
• 摩尔折射率: 86.6481 cm^3
• 极化性: 31.481684 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.02
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2