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

• ChemBase编号: 849636
• 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)NCCn2nc(cc2C)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H24N6O3S/c1-12-10-13(2)22(19-12)9-8-17-16(23)18-14-6-5-7-15(11-14)20-26(24,25)21(3)4/h5-7,10-11,20H,8-9H2,1-4H3,(H2,17,18,23)
• InChIKey: LPOWXSORVAUCAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.729096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.023053808
• LogD (pH = 7.4): 0.025817966
• Log P: 0.02603605
• 摩尔折射率: 112.4793 cm^3
• 极化性: 38.6792 Å^3
• 极化表面积: 108.36 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: 3
• Log P: 1.2
• LOG S: -3.0
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 5