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

• ChemBase编号: 520200
• 分子式: C11H11N7O
• 平均质量: 257.25134
• 单一同位素质量: 257.10250801
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)NCc1nnn[nH]1
• InChI: InChI=1S/C11H11N7O/c1-7-3-2-4-10-13-8(6-18(7)10)11(19)12-5-9-14-16-17-15-9/h2-4,6H,5H2,1H3,(H,12,19)(H,14,15,16,17)
• InChIKey: BRJIEIKXMIJICX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1352444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7296916
• LogD (pH = 7.4): -2.130194
• Log P: -0.8580971
• 摩尔折射率: 70.8894 cm^3
• 极化性: 24.486572 Å^3
• 极化表面积: 100.86 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: -0.12
• LOG S: -2.28
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 3