8-fluoro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 776416
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n1c(C(=O)N(Cc2ccc(n3nccc3)cc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H17FN4O/c1-25(14-15-6-9-17(10-7-15)26-13-3-12-23-26)21(27)19-11-8-16-4-2-5-18(22)20(16)24-19/h2-13H,14H2,1H3
• InChIKey: MSDRBCVSZFCKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7676797
• LogD (pH = 7.4): 3.767736
• Log P: 3.7677367
• 摩尔折射率: 101.6698 cm^3
• 极化性: 39.789917 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4