N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

• ChemBase编号: 864608
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1c(n(nc1C)C(C)C)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C17H26N4O4/c1-10(2)21-12(4)13(11(3)18-21)8-19(7)14(22)9-20-15(23)17(5,6)25-16(20)24/h10H,8-9H2,1-7H3
• InChIKey: RNCXZESWIFUAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.076801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87737215
• LogD (pH = 7.4): 0.8791639
• Log P: 0.8791868
• 摩尔折射率: 103.325 cm^3
• 极化性: 35.215954 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5