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

• ChemBase编号: 673177
• 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)NCCn2nc(nc2C)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H23N7O3S/c1-11-17-12(2)22(19-11)9-8-16-15(23)18-13-6-5-7-14(10-13)20-26(24,25)21(3)4/h5-7,10,20H,8-9H2,1-4H3,(H2,16,18,23)
• InChIKey: ALEIXHKEHHRALG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.729096
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.0040561133
• LogD (pH = 7.4): 0.0047971793
• Log P: 0.004995115
• 摩尔折射率: 110.9773 cm^3
• 极化性: 37.835094 Å^3
• 极化表面积: 121.25 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: 3
• Log P: -0.24
• LOG S: -3.09
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 5