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

• ChemBase编号: 555834
• 分子式: C17H26N6O4
• 平均质量: 378.42614
• 单一同位素质量: 378.20155334
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H26N6O4/c1-4-22-12(19-20-16(22)27)9-11-5-7-21(8-6-11)13(24)10-23-15(26)18-14(25)17(23,2)3/h11H,4-10H2,1-3H3,(H,20,27)(H,18,25,26)
• InChIKey: QZLOWBYQQRBIQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.991236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6009516
• LogD (pH = 7.4): -0.6020165
• Log P: -0.600938
• 摩尔折射率: 95.9744 cm^3
• 极化性: 36.7127 Å^3
• 极化表面积: 114.42 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: 2
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 5