N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 655583
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12n(cc(n1)CNC(=O)C(n1ncnc1)C)ccc(c2)C
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C14H16N6O/c1-10-3-4-19-7-12(18-13(19)5-10)6-16-14(21)11(2)20-9-15-8-17-20/h3-5,7-9,11H,6H2,1-2H3,(H,16,21)
• InChIKey: MCMQDXJBOLCEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.034479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2714629
• LogD (pH = 7.4): 0.26867747
• Log P: 0.28373724
• 摩尔折射率: 90.4429 cm^3
• 极化性: 29.16755 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: -0.21
• LOG S: -2.4
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4