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

• ChemBase编号: 830136
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(C(c1ccc(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1)C(N(C(=O)c1nnc2n1CCCC2)C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-24-15-10-8-14(9-11-15)13(2)21(3)18(23)17-20-19-16-7-5-6-12-22(16)17/h8-11,13H,4-7,12H2,1-3H3
• InChIKey: FJHSQHNOSPWGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxyphenyl)ethyl]-N-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-ethoxyphenyl)ethyl]-N-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[1-(4-ethoxyphenyl)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): 1.9282893
• LogD (pH = 7.4): 1.9283578
• Log P: 1.9283587
• 摩尔折射率: 94.6549 cm^3
• 极化性: 35.0717 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.7
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3