3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 556300
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H20N4O2/c1-9-5-10(2)17-15(21)14(9)16(22)19-7-13(8-19)20-12(4)6-11(3)18-20/h5-6,13H,7-8H2,1-4H3,(H,17,21)
• InChIKey: NFJJJUQYBJGILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13600649
• LogD (pH = 7.4): 0.13857962
• Log P: 0.13870303
• 摩尔折射率: 96.2711 cm^3
• 极化性: 31.413437 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.95
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2