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

• ChemBase编号: 584148
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C12H13N7O2/c1-7(11-14-12(21)16-15-11)13-10(20)6-19-17-8-4-2-3-5-9(8)18-19/h2-5,7H,6H2,1H3,(H,13,20)(H2,14,15,16,21)
• InChIKey: MWECZXREKHJBHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382595
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09100844
• LogD (pH = 7.4): 0.05191598
• Log P: 0.09153477
• 摩尔折射率: 83.5001 cm^3
• 极化性: 28.420015 Å^3
• 极化表面积: 113.3 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: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.44
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 4