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

• ChemBase编号: 592852
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)c1cc(c(=O)[nH]c1)Cl)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C19H19ClN4O3/c1-11(23-18(25)13-8-17(20)19(26)21-9-13)16-10-22-24(12(16)2)14-4-6-15(27-3)7-5-14/h4-11H,1-3H3,(H,21,26)(H,23,25)
• InChIKey: GBSPIMMYLHAQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7980276
• LogD (pH = 7.4): 1.7927167
• Log P: 1.7981915
• 摩尔折射率: 104.5607 cm^3
• 极化性: 39.48295 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.84
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5