3-[2-(dimethylsulfamoyl)ethyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 345240
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(n2cnnc2)ccc1CC
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCS(=O)(=O)N(C)C)n1cnnc1
• InChI: InChI=1S/C15H22N6O3S/c1-4-12-5-6-13(21-10-17-18-11-21)9-14(12)19-15(22)16-7-8-25(23,24)20(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,16,19,22)
• InChIKey: QFHRMDPCTJAFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: 2-[({[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]amino}carbonyl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.442441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2455792
• LogD (pH = 7.4): -0.2454456
• Log P: -0.24544351
• 摩尔折射率: 108.3163 cm^3
• 极化性: 37.04428 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6