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

• ChemBase编号: 816484
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc2c(n(nn2)C)nc1
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N7O/c1-20-13-10(18-19-20)6-9(7-16-13)14(22)17-12-8-15-11-4-2-3-5-21(11)12/h6-8H,2-5H2,1H3,(H,17,22)
• InChIKey: GGSJISKVMABZOA-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}-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.056514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.009073123
• LogD (pH = 7.4): 0.6270731
• Log P: 0.65576607
• 摩尔折射率: 91.6451 cm^3
• 极化性: 29.92709 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.8
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 2