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

• ChemBase编号: 506190
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(c1cn(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C(NC(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C20H22N4O3/c1-12-9-18(19(25)22-13(12)2)20(26)23-14(3)15-10-21-24(11-15)16-5-7-17(27-4)8-6-16/h5-11,14H,1-4H3,(H,22,25)(H,23,26)
• InChIKey: RWBWXJYAYYQLOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5354365
• LogD (pH = 7.4): 1.5353713
• Log P: 1.5354679
• 摩尔折射率: 104.7959 cm^3
• 极化性: 39.537575 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: 1.48
• LOG S: -3.13
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5