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

• ChemBase编号: 366013
• 分子式: C12H16N6O3
• 平均质量: 292.29384
• 单一同位素质量: 292.1283884
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]cnn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C12H16N6O3/c19-9-4-13-12(21)18(9)6-10(20)17-3-1-2-8(5-17)11-14-7-15-16-11/h7-8H,1-6H2,(H,13,21)(H,14,15,16)
• InChIKey: KFHRBJLHZJGRAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.856276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6386294
• LogD (pH = 7.4): -2.6397657
• Log P: -2.638399
• 摩尔折射率: 72.8969 cm^3
• 极化性: 27.039747 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: -2.05
• LOG S: -0.89
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3