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

• ChemBase编号: 357516
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1ccncc1C)C)c1cn[nH]c1
• InChI: InChI=1S/C21H18FN5O/c1-13-9-23-6-5-14(13)12-27(2)21(28)18-8-19(15-10-24-25-11-15)26-20-7-16(22)3-4-17(18)20/h3-11H,12H2,1-2H3,(H,24,25)
• InChIKey: IHMRWEHLDOMKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.239074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6534214
• LogD (pH = 7.4): 2.9237132
• Log P: 2.9290767
• 摩尔折射率: 105.016 cm^3
• 极化性: 41.33416 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.56
• LOG S: -2.82
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4