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

• ChemBase编号: 511649
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: O=C(Nc1n(C)nc(c1c1ccccc1)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N5O3S/c1-12-14(13-8-6-5-7-9-13)15(21(4)19-12)18-16(22)17-10-11-25(23,24)20(2)3/h5-9H,10-11H2,1-4H3,(H2,17,18,22)
• InChIKey: VDJVDMUCVAUHQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.182174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28930637
• LogD (pH = 7.4): 0.2895958
• Log P: 0.2896002
• 摩尔折射率: 108.3939 cm^3
• 极化性: 38.474808 Å^3

Provided by Chembridge

• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.63