6-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 358902
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1c([nH]nc1CC(C)C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C14H15N5O2/c1-7(2)5-11-17-12(19-18-11)8-3-4-9-10(6-8)16-14(21)13(20)15-9/h3-4,6-7H,5H2,1-2H3,(H,15,20)(H,16,21)(H,17,18,19)
• InChIKey: GQVIKZZHFLWEGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.509943
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.299248
• LogD (pH = 7.4): 2.2681673
• Log P: 2.2997487
• 摩尔折射率: 91.2992 cm^3
• 极化性: 29.178125 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.23
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 3