N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase编号: 567826
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)Nc1n2c(nc1)CCCC2)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H20N6O2/c1-19-15(23)21-9-10(5-6-12(21)18-19)14(22)17-13-8-16-11-4-2-3-7-20(11)13/h8,10H,2-7,9H2,1H3,(H,17,22)
• InChIKey: PTHUXWCORRKRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• 别名: 2-methyl-3-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31834486
• LogD (pH = 7.4): 0.33074597
• Log P: 0.36115262
• 摩尔折射率: 83.8603 cm^3
• 极化性: 31.256979 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.23
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 2