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

• ChemBase编号: 784050
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C16H17N7O2/c1-10(16-19-13(22-25-16)11-5-4-7-17-9-11)18-15(24)14-21-20-12-6-2-3-8-23(12)14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,24)
• InChIKey: BKORNUUMMFIWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.468115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54100776
• LogD (pH = 7.4): 0.5467749
• Log P: 0.5468525
• 摩尔折射率: 101.8188 cm^3
• 极化性: 33.435715 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.53
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 4