1-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 488653
• 分子式: C17H26N6O4
• 平均质量: 378.42614
• 单一同位素质量: 378.20155334
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CN2C(=O)NC(=O)C2(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H26N6O4/c1-5-22-13(19-20(4)16(22)27)11-7-6-8-21(9-11)12(24)10-23-15(26)18-14(25)17(23,2)3/h11H,5-10H2,1-4H3,(H,18,25,26)
• InChIKey: IEMWUYKZWJDGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4099657
• LogD (pH = 7.4): -0.41072828
• Log P: -0.40995595
• 摩尔折射率: 96.142 cm^3
• 极化性: 36.7127 Å^3
• 极化表面积: 105.63 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: 5
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.87
• 极化表面积: 109.54 Å^2
• 可自由旋转的化学键: 4