4-[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 462832
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)c2c(nc(c3cn(nc3)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C(=O)N(C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H23FN6O2/c1-25(2)21(30)28-8-6-27(7-9-28)20(29)17-11-18(14-12-23-26(3)13-14)24-19-10-15(22)4-5-16(17)19/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: KMFFJSWSRJNCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[7-fluoro-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2203044
• LogD (pH = 7.4): 1.2203505
• Log P: 1.2203511
• 摩尔折射率: 121.5265 cm^3
• 极化性: 43.465794 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.14
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2