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

• ChemBase编号: 569158
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-10-7-11(2)18-16(22)15(10)17(23)20-6-5-14(9-20)21-13(4)8-12(3)19-21/h7-8,14H,5-6,9H2,1-4H3,(H,18,22)
• InChIKey: CIQJHZWRQVLMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1958925
• LogD (pH = 7.4): 0.19853844
• Log P: 0.19866277
• 摩尔折射率: 101.1365 cm^3
• 极化性: 33.249874 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: 0.68
• LOG S: -2.07
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2