N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 669553
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H22N4O2/c1-10-8-11(2)20(16(22)9-10)18-15(21)7-6-14-12(3)17-19(5)13(14)4/h8-9H,6-7H2,1-5H3,(H,18,21)
• InChIKey: DJQOIISTANMSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.086805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9080165
• LogD (pH = 7.4): 0.9097242
• Log P: 0.91054654
• 摩尔折射率: 98.9798 cm^3
• 极化性: 32.05459 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.39
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4