N-[1-(4-methoxyphenyl)ethyl]-N-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 619760
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1nnc2n1CCCC2)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(13-7-9-14(23-3)10-8-13)20(2)17(22)16-19-18-15-6-4-5-11-21(15)16/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: URBVHRFVRDSTFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5714813
• LogD (pH = 7.4): 1.5715499
• Log P: 1.5715507
• 摩尔折射率: 89.9063 cm^3
• 极化性: 33.234562 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.99
• LOG S: -3.02
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3