N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 592245
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)Cn2c(=O)c(ccc2)OC)C)ccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H24N4O3/c1-15-11-16(2)25(22-15)18-8-5-7-17(12-18)13-23(3)20(26)14-24-10-6-9-19(28-4)21(24)27/h5-12H,13-14H2,1-4H3
• InChIKey: PGDYCAYUAVZTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.27854
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.364843
• LogD (pH = 7.4): 1.3661404
• Log P: 1.3661569
• 摩尔折射率: 110.0763 cm^3
• 极化性: 41.23924 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6