4-[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 741954
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C)c2)ccc(c3)F)C(C(=O)N(CC1)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C20H20FN5O2/c1-12-19(27)24(2)6-7-26(12)20(28)16-9-18(13-10-22-25(3)11-13)23-17-5-4-14(21)8-15(16)17/h4-5,8-12H,6-7H2,1-3H3
• InChIKey: IQTOJZYQUGQLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[6-fluoro-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.664223
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5481218
• LogD (pH = 7.4): 1.5481622
• Log P: 1.5481627
• 摩尔折射率: 112.9602 cm^3
• 极化性: 40.484554 Å^3
• 极化表面积: 71.33 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: 2.46
• LOG S: -4.09
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2