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

• ChemBase编号: 610438
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C17H19N5O/c1-9-6-5-7-13-14(8-10(2)18-15(9)13)17(23)19-11(3)16-20-12(4)21-22-16/h5-8,11H,1-4H3,(H,19,23)(H,20,21,22)
• InChIKey: IAIIOTMGQCLETK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.429807
• LogD (pH = 7.4): 2.4244041
• Log P: 2.434302
• 摩尔折射率: 89.5065 cm^3
• 极化性: 34.268723 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3