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

• ChemBase编号: 736927
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C17H15N7O/c1-11(16-20-22-23-21-16)18-17(25)13-7-8-15-19-14(10-24(15)9-13)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,25)(H,20,21,22,23)
• InChIKey: ALLRRTKMOPTKDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6373177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2057173
• LogD (pH = 7.4): -0.1155494
• Log P: 0.42678216
• 摩尔折射率: 95.3698 cm^3
• 极化性: 35.408627 Å^3
• 极化表面积: 100.86 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: 2
• Log P: 1.22
• LOG S: -2.67
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4