6-ethyl-2-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 677733
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCn1cnnc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C17H19N5O/c1-3-13-4-5-16-14(9-13)15(8-12(2)21-16)17(23)18-6-7-22-10-19-20-11-22/h4-5,8-11H,3,6-7H2,1-2H3,(H,18,23)
• InChIKey: BATFEVNFZPDJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[2-(1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2353051
• LogD (pH = 7.4): 1.2409796
• Log P: 1.2410523
• 摩尔折射率: 90.3448 cm^3
• 极化性: 34.356834 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5