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

• ChemBase编号: 601826
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O2/c20-19(21,22)14-7-3-1-5-12(14)9-10-23-18(27)16-11-15(24-25-16)13-6-2-4-8-17(13)26/h1-8,11,26H,9-10H2,(H,23,27)(H,24,25)
• InChIKey: VFIQBFJOLNAYFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816528
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.892024
• LogD (pH = 7.4): 3.876067
• Log P: 3.8922405
• 摩尔折射率: 95.6844 cm^3
• 极化性: 35.81003 Å^3
• 极化表面积: 78.01 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: 1.89
• LOG S: -2.97
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6