1-[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 610283
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)F
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cc(nc2c1ccc(c2)F)c1cnn(c1)C)C
• InChI: InChI=1S/C20H22FN5O/c1-24(2)15-6-7-26(12-15)20(27)17-9-18(13-10-22-25(3)11-13)23-19-8-14(21)4-5-16(17)19/h4-5,8-11,15H,6-7,12H2,1-3H3
• InChIKey: JPGURYKNFPWTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[7-fluoro-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0968722
• LogD (pH = 7.4): 0.573503
• Log P: 1.999377
• 摩尔折射率: 113.3208 cm^3
• 极化性: 40.80132 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3