5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 363481
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: S(=O)(=O)(c1cc(c2nc(n[nH]2)C2CC2)cc(c1C)C)N
• Canonical SMILES: Cc1cc(cc(c1C)S(=O)(=O)N)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H16N4O2S/c1-7-5-10(6-11(8(7)2)20(14,18)19)13-15-12(16-17-13)9-3-4-9/h5-6,9H,3-4H2,1-2H3,(H2,14,18,19)(H,15,16,17)
• InChIKey: QWZBRUMAHGKIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2,3-dimethylbenzenesulfonamide
• 别名: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.265125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.585304
• LogD (pH = 7.4): 2.532193
• Log P: 2.586101
• 摩尔折射率: 88.285 cm^3
• 极化性: 30.060646 Å^3
• 极化表面积: 101.73 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: 2
• Log P: 1.12
• LOG S: -2.29
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3