5-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 457836
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)CC2C(=O)NC(=O)N2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C16H18N6O3/c23-13(9-11-15(24)18-16(25)17-11)21-7-4-10(5-8-21)14-20-19-12-3-1-2-6-22(12)14/h1-3,6,10-11H,4-5,7-9H2,(H2,17,18,24,25)
• InChIKey: ALOINGXDJCOQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[2-oxo-2-(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.627997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6644624
• LogD (pH = 7.4): -1.6667744
• Log P: -1.6642398
• 摩尔折射率: 89.5225 cm^3
• 极化性: 33.107033 Å^3
• 极化表面积: 108.7 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: -0.6
• LOG S: -2.49
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 3