N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 794837
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H17N7O/c24-16(15-21-20-14-7-3-4-8-22(14)15)18-9-12-5-1-2-6-13(12)23-11-17-10-19-23/h1-2,5-6,10-11H,3-4,7-9H2,(H,18,24)
• InChIKey: DLQNPBYOIZTSLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.753038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48810112
• LogD (pH = 7.4): 0.48826596
• Log P: 0.48826978
• 摩尔折射率: 91.6634 cm^3
• 极化性: 33.23838 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.9
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4