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

• ChemBase编号: 851303
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H15N7O/c1-12-7-8-15-19-14(11-23(15)10-12)17(25)18-9-16-20-21-22-24(16)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,18,25)
• InChIKey: PFOAGVGJHAYLES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5591476
• LogD (pH = 7.4): 1.568086
• Log P: 1.5682014
• 摩尔折射率: 95.4552 cm^3
• 极化性: 34.664658 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4