6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 683787
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(C(=O)N(Cc2cnccc2)C)c2c(nc(c3cn(nc3)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H18FN5O/c1-26(12-14-4-3-7-23-10-14)21(28)18-9-20(15-11-24-27(2)13-15)25-19-6-5-16(22)8-17(18)19/h3-11,13H,12H2,1-2H3
• InChIKey: JVVHDRZWKUIRRS-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-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4670153
• LogD (pH = 7.4): 2.538321
• Log P: 2.5393312
• 摩尔折射率: 115.1908 cm^3
• 极化性: 41.330288 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: 2.14
• LOG S: -2.47
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4