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

• ChemBase编号: 337032
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(n2c(nn1)CCCC2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1nnc2n1CCCC2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H18N6O/c21-14(13-18-17-11-6-2-4-8-20(11)13)16-12-9-15-10-5-1-3-7-19(10)12/h9H,1-8H2,(H,16,21)
• InChIKey: ZKSKJTQQLWIBCF-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}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.694132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27355388
• LogD (pH = 7.4): 0.34493014
• Log P: 0.37119967
• 摩尔折射率: 80.1152 cm^3
• 极化性: 28.718998 Å^3
• 极化表面积: 77.63 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: 0.46
• LOG S: -1.68
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2