5-ethyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 484469
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H24N6O3/c1-2-17(15(25)18-16(26)19-17)11-6-9-22(10-7-11)14(24)13-21-20-12-5-3-4-8-23(12)13/h11H,2-10H2,1H3,(H2,18,19,25,26)
• InChIKey: XGJDHOKSKFZGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.146674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3976441
• LogD (pH = 7.4): -0.39833415
• Log P: -0.39756462
• 摩尔折射率: 94.7214 cm^3
• 极化性: 35.101963 Å^3
• 极化表面积: 109.22 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: -0.52
• LOG S: -2.69
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3