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

• ChemBase编号: 523282
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1(nc(c(c1C)CNC(=O)c1cc(=O)[nH]c(c1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C19H19FN4O2/c1-11-8-14(9-18(25)22-11)19(26)21-10-17-12(2)23-24(13(17)3)16-6-4-15(20)5-7-16/h4-9H,10H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: IDJODGFGSIKDTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3538178
• LogD (pH = 7.4): 1.3545322
• Log P: 1.354647
• 摩尔折射率: 99.5144 cm^3
• 极化性: 36.53557 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.61
• LOG S: -3.16
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4