N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 488795
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H15FN4O3/c21-13-5-3-4-12(8-13)16-9-14(28-25-16)11-22-20(27)18-10-17(23-24-18)15-6-1-2-7-19(15)26/h1-10,26H,11H2,(H,22,27)(H,23,24)
• InChIKey: OIROEULQSLYCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[3-(3-fluorophenyl)-5-isoxazolyl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.12
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): 3.185837
• LogD (pH = 7.4): 3.1697764
• Log P: 3.186055
• 摩尔折射率: 101.2558 cm^3
• 极化性: 39.554424 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.813656
• 质子受体: 4