3-[2-(dimethylsulfamoyl)ethyl]-1-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 553155
• 分子式: C9H18N6O3S
• 平均质量: 290.34262
• 单一同位素质量: 290.11610947
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1nnn(c1)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C9H18N6O3S/c1-4-15-7-8(12-13-15)11-9(16)10-5-6-19(17,18)14(2)3/h7H,4-6H2,1-3H3,(H2,10,11,16)
• InChIKey: VLMBHVFXHRLBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(1-ethyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(1-ethyl-1,2,3-triazol-4-yl)urea
• 别名: 2-({[(1-ethyl-1H-1,2,3-triazol-4-yl)amino]carbonyl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.923087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0078984
• LogD (pH = 7.4): -1.0080204
• Log P: -1.0078967
• 摩尔折射率: 82.832 cm^3
• 极化性: 26.91997 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.73
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5