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

• ChemBase编号: 573652
• 分子式: C20H15FN4O2
• 平均质量: 362.3571032
• 单一同位素质量: 362.11790396
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H15FN4O2/c21-16-9-5-4-8-15(16)17-11-18(24-23-17)20(26)22-12-14-10-19(27-25-14)13-6-2-1-3-7-13/h1-11H,12H2,(H,22,26)(H,23,24)
• InChIKey: XKLDPDJEMRAIKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.070555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1851203
• LogD (pH = 7.4): 3.176293
• Log P: 3.1852417
• 摩尔折射率: 99.1247 cm^3
• 极化性: 38.94905 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.14
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5