1-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 515573
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H17N7O/c24-16(13-11-23(21-18-13)12-6-2-1-3-7-12)17-10-15-20-19-14-8-4-5-9-22(14)15/h1-3,6-7,11H,4-5,8-10H2,(H,17,24)
• InChIKey: DLZHSOQCJBGJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.493574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87500244
• LogD (pH = 7.4): 0.87534964
• Log P: 0.87538546
• 摩尔折射率: 90.3241 cm^3
• 极化性: 33.241856 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: 0.45
• LOG S: -1.94
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4