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

• ChemBase编号: 576636
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1c(N2C(=O)OCC2)cccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C19H25N5O3/c1-4-15-13(2)22-24(14(15)3)10-9-20-18(25)21-16-7-5-6-8-17(16)23-11-12-27-19(23)26/h5-8H,4,9-12H2,1-3H3,(H2,20,21,25)
• InChIKey: DLYQCTONWAHSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.27232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1665983
• LogD (pH = 7.4): 2.1690943
• Log P: 2.1691318
• 摩尔折射率: 114.5037 cm^3
• 极化性: 38.435547 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6