N-{[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

• ChemBase编号: 754127
• 分子式: C15H18N6O4S
• 平均质量: 378.40622
• 单一同位素质量: 378.11102409
• SMILES: c1(n(nc(n1)C)C(C)C)CNS(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: Cc1nn(c(n1)CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C(C)C
• InChI: InChI=1S/C15H18N6O4S/c1-8(2)21-13(17-9(3)20-21)7-16-26(24,25)10-4-5-11-12(6-10)19-15(23)14(22)18-11/h4-6,8,16H,7H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: BPESJJSSYGEMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
• IUPAC传统名: N-[(2-isopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
• 别名: N-[(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.677769
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.46526027
• LogD (pH = 7.4): 0.46316633
• Log P: 0.46532324
• 摩尔折射率: 107.7987 cm^3
• 极化性: 35.687885 Å^3
• 极化表面积: 135.08 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: 3
• Log P: -0.84
• LOG S: -2.55
• 极化表面积: 142.6 Å^2
• 可自由旋转的化学键: 4