1-(1,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 432385
• 分子式: C10H19N5O3S
• 平均质量: 289.35456
• 单一同位素质量: 289.12086049
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1c(n(nc1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C10H19N5O3S/c1-8-9(7-12-15(8)4)13-10(16)11-5-6-19(17,18)14(2)3/h7H,5-6H2,1-4H3,(H2,11,13,16)
• InChIKey: LZGPITNGBYQBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• IUPAC传统名: 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• 别名: 2-({[(1,5-dimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.516678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3787924
• LogD (pH = 7.4): -1.3787574
• Log P: -1.378725
• 摩尔折射率: 84.5626 cm^3
• 极化性: 27.655111 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.52
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4