1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 508753
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(CCc2cn(nc2)C)C)ccc1)N(C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N6O3S/c1-20(2)26(24,25)19-15-7-5-6-14(10-15)18-16(23)21(3)9-8-13-11-17-22(4)12-13/h5-7,10-12,19H,8-9H2,1-4H3,(H,18,23)
• InChIKey: CXQUXDFWMJDRKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.728176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13008873
• LogD (pH = 7.4): 0.13001195
• Log P: 0.13019407
• 摩尔折射率: 112.9134 cm^3
• 极化性: 38.753475 Å^3
• 极化表面积: 99.57 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.32
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5