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

• ChemBase编号: 785309
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)12-5-3-4-11(8-12)17(27)10-23-18(28)15-9-14(24-25-15)13-6-1-2-7-16(13)26/h1-9,17,26-27H,10H2,(H,23,28)(H,24,25)
• InChIKey: FWXRAINOUURANU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815523
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.9730275
• LogD (pH = 7.4): 2.957034
• Log P: 2.9732444
• 摩尔折射率: 96.8919 cm^3
• 极化性: 36.48175 Å^3
• 极化表面积: 98.24 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: 4
• Log P: 1.04
• LOG S: -2.36
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6