7-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 462569
• 分子式: C21H20FN5OS
• 平均质量: 409.4798032
• 单一同位素质量: 409.13725951
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)F)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C(c1scc(n1)C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H20FN5OS/c1-12-11-29-20(24-12)13(2)27(4)21(28)17-8-18(14-9-23-26(3)10-14)25-19-7-15(22)5-6-16(17)19/h5-11,13H,1-4H3
• InChIKey: TYFWHQJRZYZTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1889246
• LogD (pH = 7.4): 3.1890953
• Log P: 3.1890974
• 摩尔折射率: 120.9685 cm^3
• 极化性: 43.60291 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.57
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4