7-fluoro-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 649592
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: c1(C(=O)N(CCc2nc(on2)C)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(CCc1noc(n1)C)C)c1cnn(c1)C
• InChI: InChI=1S/C20H19FN6O2/c1-12-23-19(25-29-12)6-7-26(2)20(28)16-9-17(13-10-22-27(3)11-13)24-18-8-14(21)4-5-15(16)18/h4-5,8-11H,6-7H2,1-3H3
• InChIKey: VWTJLTIGIIAVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.325424
• LogD (pH = 7.4): 2.3254702
• Log P: 2.325471
• 摩尔折射率: 116.6146 cm^3
• 极化性: 40.95541 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.88
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5