3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 437908
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(CCc2cn(nc2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-4-10-19-26(24,25)16-7-5-15(6-8-16)20-17(23)21(2)11-9-14-12-18-22(3)13-14/h5-8,12-13,19H,4,9-11H2,1-3H3,(H,20,23)
• InChIKey: HGEZUOGGYGTSBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.195159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4746847
• LogD (pH = 7.4): 1.4741768
• Log P: 1.4747944
• 摩尔折射率: 113.9893 cm^3
• 极化性: 39.02665 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.37
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7