2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

• ChemBase编号: 361596
• 分子式: C14H19N7O3S
• 平均质量: 365.41076
• 单一同位素质量: 365.1270085
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(=O)Nc2sc(nn2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C14H19N7O3S/c1-3-21-10(17-19-14(21)24)9-4-6-20(7-5-9)12(23)11(22)15-13-18-16-8(2)25-13/h9H,3-7H2,1-2H3,(H,19,24)(H,15,18,22)
• InChIKey: UFYXJQXKQZQVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.641308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28962848
• LogD (pH = 7.4): -0.29195085
• Log P: -0.28959736
• 摩尔折射率: 92.1258 cm^3
• 极化性: 33.54565 Å^3
• 极化表面积: 119.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.46
• 极化表面积: 125.87 Å^2
• 可自由旋转的化学键: 4