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

• ChemBase编号: 385601
• 分子式: C15H23N7O3S
• 平均质量: 381.45322
• 单一同位素质量: 381.15830863
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(c2ncnn2CC)C)ccc1)N(C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H23N7O3S/c1-5-22-14(16-10-17-22)11(2)18-15(23)19-12-7-6-8-13(9-12)20-26(24,25)21(3)4/h6-11,20H,5H2,1-4H3,(H2,18,19,23)
• InChIKey: COXOTNLRQMACBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.728834
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.06996672
• LogD (pH = 7.4): -0.070105255
• Log P: -0.06992419
• 摩尔折射率: 111.0053 cm^3
• 极化性: 37.907974 Å^3
• 极化表面积: 121.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.48
• 极化表面积: 121.25 Å^2