3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 746914
• 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)NCc2c(n(nc2)CC)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NCc1cnn(c1C)CC
• InChI: InChI=1S/C17H25N5O3S/c1-4-10-20-26(24,25)16-8-6-15(7-9-16)21-17(23)18-11-14-12-19-22(5-2)13(14)3/h6-9,12,20H,4-5,10-11H2,1-3H3,(H2,18,21,23)
• InChIKey: XOSUTGVHBFUAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-[({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.196245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5185938
• LogD (pH = 7.4): 1.5182089
• Log P: 1.5188264
• 摩尔折射率: 114.2359 cm^3
• 极化性: 38.94859 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7