2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 496196
• 分子式: C21H20FN5OS
• 平均质量: 409.4798032
• 单一同位素质量: 409.13725951
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)F
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(Cc1csc(n1)C)C)F
• InChI: InChI=1S/C21H20FN5OS/c1-4-27-10-14(9-23-27)20-8-18(17-7-15(22)5-6-19(17)25-20)21(28)26(3)11-16-12-29-13(2)24-16/h5-10,12H,4,11H2,1-3H3
• InChIKey: MSIGWILTDSZELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9761205
• LogD (pH = 7.4): 2.9771283
• Log P: 2.9771411
• 摩尔折射率: 121.2232 cm^3
• 极化性: 43.60254 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.76
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5