N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 316167
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1cccc(c1)C(F)(F)F)O)C
• InChI: InChI=1S/C17H20F3N3O2/c1-3-5-13-9-14(23(2)22-13)16(25)21-10-15(24)11-6-4-7-12(8-11)17(18,19)20/h4,6-9,15,24H,3,5,10H2,1-2H3,(H,21,25)
• InChIKey: LCUCFEPFMQEOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6437922
• LogD (pH = 7.4): 2.6438835
• Log P: 2.6438847
• 摩尔折射率: 99.1822 cm^3
• 极化性: 32.2268 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7