1-ethyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 553080
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1ccc(cc1)C(F)(F)F)O)C(C)C
• InChI: InChI=1S/C18H22F3N3O2/c1-4-24-15(9-14(23-24)11(2)3)17(26)22-10-16(25)12-5-7-13(8-6-12)18(19,20)21/h5-9,11,16,25H,4,10H2,1-3H3,(H,22,26)
• InChIKey: QAZUCWORGFNQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.22

JChem

• 摩尔折射率: 103.9043 cm^3
• 极化性: 34.041748 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
• Acid pKa: 13.892606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0990386
• LogD (pH = 7.4): 3.0991092
• Log P: 3.0991104