3-(3-fluorophenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 537937
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C15H15FN4O3/c16-11-3-1-2-10(8-11)13-12(9-18-19-13)14(21)17-4-5-20-6-7-23-15(20)22/h1-3,8-9H,4-7H2,(H,17,21)(H,18,19)
• InChIKey: KMGYQRLDLMQYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.689363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.220778
• LogD (pH = 7.4): 1.2186202
• Log P: 1.2208289
• 摩尔折射率: 80.646 cm^3
• 极化性: 31.034983 Å^3
• 极化表面积: 87.32 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: 0.71
• LOG S: -2.13
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5