2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(5-methylpyridin-2-yl)acetamide

• ChemBase编号: 319077
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(=O)n(nc1C1CNCCC1)CC(=O)Nc1ncc(cc1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)Nc1ccc(cn1)C)C1CCCNC1
• InChI: InChI=1S/C17H24N6O2/c1-3-22-16(13-5-4-8-18-10-13)21-23(17(22)25)11-15(24)20-14-7-6-12(2)9-19-14/h6-7,9,13,18H,3-5,8,10-11H2,1-2H3,(H,19,20,24)
• InChIKey: QELMDKNFLMZIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• 别名: 2-(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(5-methylpyridin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.343738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8650428
• LogD (pH = 7.4): -0.57864356
• Log P: 1.3062787
• 摩尔折射率: 95.5449 cm^3
• 极化性: 35.824413 Å^3
• 极化表面积: 89.93 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: -0.39
• LOG S: -2.69
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5