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

• ChemBase编号: 593863
• 分子式: C13H19N7O3S2
• 平均质量: 385.46506
• 单一同位素质量: 385.0990795
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCSc2[nH]nnc2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H19N7O3S2/c1-20(2)25(22,23)18-11-5-3-4-10(8-11)16-13(21)14-6-7-24-12-9-15-19-17-12/h3-5,8-9,18H,6-7H2,1-2H3,(H2,14,16,21)(H,15,17,19)
• InChIKey: RKGDGPZOEKWXLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.563578
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.35527194
• LogD (pH = 7.4): -0.57136154
• Log P: -0.35162464
• 摩尔折射率: 98.0945 cm^3
• 极化性: 37.397747 Å^3
• 极化表面积: 132.11 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: 4
• Log P: 0.52
• LOG S: -2.45
• 极化表面积: 132.11 Å^2
• 可自由旋转的化学键: 6