5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 823940
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc[nH]n1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2)13(22)20(14(23)17-15)9-12(21)19-7-3-4-10(8-19)11-5-6-16-18-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,18)(H,17,23)
• InChIKey: NYEUECNOOYJRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.32943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24554566
• LogD (pH = 7.4): -0.24550925
• Log P: -0.24545765
• 摩尔折射率: 82.7713 cm^3
• 极化性: 31.49979 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.89
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3