N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase编号: 718524
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: n1c(nn(c1N(C)C)CC)c1c(S(=O)(=O)NC(C)(C)C)cccc1
• Canonical SMILES: CCn1nc(nc1N(C)C)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C16H25N5O2S/c1-7-21-15(20(5)6)17-14(18-21)12-10-8-9-11-13(12)24(22,23)19-16(2,3)4/h8-11,19H,7H2,1-6H3
• InChIKey: BUFSCOLGSODWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: N-(tert-butyl)-2-[5-(dimethylamino)-1-ethyl-1H-1,2,4-triazol-3-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.435684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0895705
• LogD (pH = 7.4): 3.086048
• Log P: 3.0896864
• 摩尔折射率: 119.0573 cm^3
• 极化性: 37.601273 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5