1-(2-chloro-5-sulfamoylphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 689563
• 分子式: C15H20ClN5O3S
• 平均质量: 385.869
• 单一同位素质量: 385.09753821
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CCc2c([nH]nc2C)C)C)c(cc1)Cl)N
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20ClN5O3S/c1-9-12(10(2)20-19-9)6-7-21(3)15(22)18-14-8-11(25(17,23)24)4-5-13(14)16/h4-5,8H,6-7H2,1-3H3,(H,18,22)(H,19,20)(H2,17,23,24)
• InChIKey: QGFASFRFAJVQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-sulfamoylphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-(2-chloro-5-sulfamoylphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• 别名: 4-chloro-3-({[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.56098
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1796619
• LogD (pH = 7.4): 1.1803982
• Log P: 1.1830881
• 摩尔折射率: 99.15 cm^3
• 极化性: 37.232494 Å^3
• 极化表面积: 121.18 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: 0.49
• LOG S: -2.43
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5