2,8-dimethyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 538788
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1nc([nH]c1CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1nnc([nH]1)CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C17H19N5O/c1-10-5-4-6-13-14(9-11(2)19-16(10)13)17(23)18-8-7-15-20-12(3)21-22-15/h4-6,9H,7-8H2,1-3H3,(H,18,23)(H,20,21,22)
• InChIKey: WMXILWFEVLZRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.656187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9235701
• LogD (pH = 7.4): 0.92852277
• Log P: 0.92880374
• 摩尔折射率: 89.8378 cm^3
• 极化性: 34.280712 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.73
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4