N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 402467
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: n1(c(nnn1)CNC(=O)C1c2nc[nH]c2CCN1)c1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H16N8O/c24-15(14-13-11(6-7-16-14)18-9-19-13)17-8-12-20-21-22-23(12)10-4-2-1-3-5-10/h1-5,9,14,16H,6-8H2,(H,17,24)(H,18,19)
• InChIKey: QSIHMRLHHQIMNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.346255
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7671543
• LogD (pH = 7.4): -0.62801933
• Log P: -0.52809995
• 摩尔折射率: 88.6096 cm^3
• 极化性: 33.22257 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.91
• LOG S: -2.1
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 4