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

• ChemBase编号: 684249
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C17H21N7O2/c1-3-22-12-19-20-15(22)9-10-18-16(25)11-23-13(2)21-24(17(23)26)14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3,(H,18,25)
• InChIKey: WZFDNQDWCZKYQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.023778282
• LogD (pH = 7.4): -0.023618482
• Log P: -0.023616433
• 摩尔折射率: 96.9954 cm^3
• 极化性: 35.935745 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 7