1-(1-cyclohexyl-1H-pyrazol-5-yl)-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 366070
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1n(ncc1)C1CCCCC1
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)Nc1ccnn1C1CCCCC1)C
• InChI: InChI=1S/C14H25N5O3S/c1-18(2)23(21,22)11-10-15-14(20)17-13-8-9-16-19(13)12-6-4-3-5-7-12/h8-9,12H,3-7,10-11H2,1-2H3,(H2,15,17,20)
• InChIKey: LUVIFZNRCZMHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31021276
• LogD (pH = 7.4): 0.31027392
• Log P: 0.3102752
• 摩尔折射率: 99.6804 cm^3
• 极化性: 34.32085 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5