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

• ChemBase编号: 773532
• 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(cc1)c1ccc(cc1)OC)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-13-12-14(2)24(23-13)11-10-21-19(25)17-8-9-18(22-20(17)26)15-4-6-16(27-3)7-5-15/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: JHKHHDPFVBCNLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.117333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7185952
• LogD (pH = 7.4): 0.72080964
• Log P: 0.72158414
• 摩尔折射率: 115.7184 cm^3
• 极化性: 38.787937 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6