7-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 652727
• 分子式: C21H19FN6O2
• 平均质量: 406.4129632
• 单一同位素质量: 406.1553521
• SMILES: c1(nc(no1)C)C1N(C(=O)c2c3c(nc(c4cn(nc4)C)c2)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1onc(n1)C)c1cnn(c1)C
• InChI: InChI=1S/C21H19FN6O2/c1-12-24-20(30-26-12)19-4-3-7-28(19)21(29)16-9-17(13-10-23-27(2)11-13)25-18-8-14(22)5-6-15(16)18/h5-6,8-11,19H,3-4,7H2,1-2H3
• InChIKey: XWKFDXKERBFKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 7-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 7-fluoro-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6844294
• LogD (pH = 7.4): 2.6844752
• Log P: 2.6844757
• 摩尔折射率: 119.2015 cm^3
• 极化性: 42.068947 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.77
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3