N-{2-[3-(pyridin-2-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: 736354
• 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)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N7O2/c24-16(15-21-20-12-6-2-4-10-23(12)15)18-9-7-13-19-14(22-25-13)11-5-1-3-8-17-11/h1,3,5,8H,2,4,6-7,9-10H2,(H,18,24)
• InChIKey: MEBAFWJSVVIAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-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-{2-[3-(pyridin-2-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-[2-(3-pyridin-2-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: 12.809269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6001784
• LogD (pH = 7.4): 0.60024774
• Log P: 0.6002502
• 摩尔折射率: 101.6523 cm^3
• 极化性: 33.444366 Å^3
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5