4-[5-(2,6-dimethylpyrimidin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 817146
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nc(nn1c1ccc(S(=O)(=O)N)cc1)C(C)C)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)c1nc(nn1c1ccc(cc1)S(=O)(=O)N)C(C)C
• InChI: InChI=1S/C17H20N6O2S/c1-10(2)16-21-17(15-9-11(3)19-12(4)20-15)23(22-16)13-5-7-14(8-6-13)26(18,24)25/h5-10H,1-4H3,(H2,18,24,25)
• InChIKey: RMRUUXIFUBCCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,6-dimethylpyrimidin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[5-(2,6-dimethylpyrimidin-4-yl)-3-isopropyl-1,2,4-triazol-1-yl]benzenesulfonamide
• 别名: 4-[5-(2,6-dimethylpyrimidin-4-yl)-3-isopropyl-1H-1,2,4-triazol-1-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.65569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9180112
• LogD (pH = 7.4): 2.91817
• Log P: 2.918395
• 摩尔折射率: 110.1873 cm^3
• 极化性: 39.268795 Å^3
• 极化表面积: 116.65 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: 1
• Log P: 2.33
• LOG S: -3.9
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 4