4-{3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 316821
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: n1(c(nc(n1)CC)CCN1CCN(CC1)C)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCc1nn(c(n1)CCN1CCN(CC1)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H26N6O2S/c1-3-16-19-17(8-9-22-12-10-21(2)11-13-22)23(20-16)14-4-6-15(7-5-14)26(18,24)25/h4-7H,3,8-13H2,1-2H3,(H2,18,24,25)
• InChIKey: GETJGGJCSOXQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-{3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl}benzenesulfonamide
• 别名: 4-{3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.690391
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4465941
• LogD (pH = 7.4): 0.3453902
• Log P: 1.2725691
• 摩尔折射率: 103.6222 cm^3
• 极化性: 40.54195 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -0.91
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6