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

• ChemBase编号: 441223
• 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)NCc2cn(nc2)CCC)ccc1)N(C)C
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N6O3S/c1-4-8-22-12-13(11-18-22)10-17-16(23)19-14-6-5-7-15(9-14)20-26(24,25)21(2)3/h5-7,9,11-12,20H,4,8,10H2,1-3H3,(H2,17,19,23)
• InChIKey: DXGUXERMQSISLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7289915
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4971087
• LogD (pH = 7.4): 0.4970057
• Log P: 0.49718714
• 摩尔折射率: 112.5343 cm^3
• 极化性: 38.751625 Å^3
• 极化表面积: 108.36 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: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.67
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6