6-fluoro-N-methyl-N-(2-methylpropyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 724950
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(CC(C)C)C)c1)cc(cc2)F
• Canonical SMILES: CC(CN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnn(c1)C(C)C)C)C
• InChI: InChI=1S/C21H25FN4O/c1-13(2)11-25(5)21(27)18-9-20(15-10-23-26(12-15)14(3)4)24-19-7-6-16(22)8-17(18)19/h6-10,12-14H,11H2,1-5H3
• InChIKey: BKWVJENKZFIDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-(2-methylpropyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-(1-isopropylpyrazol-4-yl)-N-methyl-N-(2-methylpropyl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-isobutyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.05018
• LogD (pH = 7.4): 4.050216
• Log P: 4.0502167
• 摩尔折射率: 115.6467 cm^3
• 极化性: 41.852222 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5