6-fluoro-2-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 702970
• 分子式: C21H16F2N4O
• 平均质量: 378.3747464
• 单一同位素质量: 378.12921759
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)F)c1c(F)cccc1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1ccccc1F)C(=O)N(C)C
• InChI: InChI=1S/C21H16F2N4O/c1-26(2)21(28)16-10-19(25-18-8-7-14(22)9-15(16)18)13-11-24-27(12-13)20-6-4-3-5-17(20)23/h3-12H,1-2H3
• InChIKey: GDAPCAVWMNQXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 6-fluoro-2-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.833173
• LogD (pH = 7.4): 3.8331907
• Log P: 3.833191
• 摩尔折射率: 102.4098 cm^3
• 极化性: 40.798492 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3