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

• ChemBase编号: 557870
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(C(=O)N(CCn2nccc2)C)c2c(nc(c3cn(nc3)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C20H19FN6O/c1-25(8-9-27-7-3-6-22-27)20(28)17-11-19(14-12-23-26(2)13-14)24-18-5-4-15(21)10-16(17)18/h3-7,10-13H,8-9H2,1-2H3
• InChIKey: ZRLQAJVZPOKGJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2619376
• LogD (pH = 7.4): 2.2621093
• Log P: 2.2621114
• 摩尔折射率: 125.7275 cm^3
• 极化性: 40.877987 Å^3
• 极化表面积: 68.84 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: 2.05
• LOG S: -3.71
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5