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

• ChemBase编号: 562587
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H20N4O3/c1-21(18(24)14-22-11-5-9-17(26-2)19(22)25)13-15-7-3-4-8-16(15)23-12-6-10-20-23/h3-12H,13-14H2,1-2H3
• InChIKey: APLBVPSAPIOFKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277851
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0351688
• LogD (pH = 7.4): 1.0352248
• Log P: 1.0352255
• 摩尔折射率: 100.3351 cm^3
• 极化性: 37.71768 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: 0.93
• LOG S: -2.56
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6