2-[3-(4-ethyl-1-methyl-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: 500715
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)Nc2sc(nn2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C15H21N7O3S/c1-4-22-11(19-20(3)15(22)25)10-6-5-7-21(8-10)13(24)12(23)16-14-18-17-9(2)26-14/h10H,4-8H2,1-3H3,(H,16,18,23)
• InChIKey: CIXCBKTYHYBENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-ethyl-1-methyl-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-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
• 别名: 2-[3-(4-ethyl-1-methyl-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: 9.704414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.089958966
• LogD (pH = 7.4): 0.08794419
• Log P: 0.08998615
• 摩尔折射率: 96.8685 cm^3
• 极化性: 35.362682 Å^3
• 极化表面积: 111.1 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: 1
• Log P: -2.21
• LOG S: -1.39
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 4