2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 694111
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1ccc2n(c1)cc(n2)C)Cn1cncn1
• InChI: InChI=1S/C14H16N6O/c1-10-5-19-7-12(3-4-13(19)17-10)14(21)18-11(2)6-20-9-15-8-16-20/h3-5,7-9,11H,6H2,1-2H3,(H,18,21)
• InChIKey: QEGZHVXKFQRHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.359839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7312188
• LogD (pH = 7.4): -0.09612602
• Log P: -0.075127736
• 摩尔折射率: 91.0883 cm^3
• 极化性: 28.963446 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.65
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4