6-(1-methyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 496012
• 分子式: C11H9N5O2
• 平均质量: 243.22146
• 单一同位素质量: 243.07562455
• SMILES: c1(ncnn1C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: Cn1ncnc1c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C11H9N5O2/c1-16-9(12-5-13-16)6-2-3-7-8(4-6)15-11(18)10(17)14-7/h2-5H,1H3,(H,14,17)(H,15,18)
• InChIKey: ALYCQSJXTFTKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-(2-methyl-1,2,4-triazol-3-yl)-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-(1-methyl-1H-1,2,4-triazol-5-yl)-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.081437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39761537
• LogD (pH = 7.4): 0.39685756
• Log P: 0.3977171
• 摩尔折射率: 88.1143 cm^3
• 极化性: 23.681211 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.21
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 1