5-cyano-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 641435
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H16FN5O2/c1-12-17(7-14(8-21)18(26)23-12)19(27)24(2)10-13-9-22-25(11-13)16-5-3-15(20)4-6-16/h3-7,9,11H,10H2,1-2H3,(H,23,26)
• InChIKey: GBMVEISXPMOROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,2-dimethyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 6.8752036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0433693
• LogD (pH = 7.4): 0.5613999
• Log P: 1.0592502
• 摩尔折射率: 99.7235 cm^3
• 极化性: 36.5608 Å^3
• 极化表面积: 91.02 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.74
• 极化表面积: 94.78 Å^2
• 可自由旋转的化学键: 4