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

• ChemBase编号: 599404
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: n1(c(c(cn1)C(NC(=O)c1c[nH]c(=O)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C18H16F2N4O2/c1-10(23-18(26)12-3-6-17(25)21-8-12)14-9-22-24(11(14)2)16-5-4-13(19)7-15(16)20/h3-10H,1-2H3,(H,21,25)(H,23,26)
• InChIKey: MVVOSAOBPVMKEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5803889
• LogD (pH = 7.4): 1.5802302
• Log P: 1.580481
• 摩尔折射率: 93.739 cm^3
• 极化性: 34.511333 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: 1.35
• LOG S: -2.97
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4