3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}urea

• ChemBase编号: 706862
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCC(c1ccccc1C(F)(F)F)O)C
• InChI: InChI=1S/C17H21F3N4O2/c1-4-11-10(2)23-24(3)15(11)22-16(26)21-9-14(25)12-7-5-6-8-13(12)17(18,19)20/h5-8,14,25H,4,9H2,1-3H3,(H2,21,22,26)
• InChIKey: QAFRIDAOGSGMOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573983
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6790943
• LogD (pH = 7.4): 2.6795783
• Log P: 2.6795847
• 摩尔折射率: 103.4336 cm^3
• 极化性: 33.507107 Å^3
• 极化表面积: 79.18 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: 3
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6