N-(1,2-oxazol-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 790213
• 分子式: C9H7F3N4O2
• 平均质量: 260.1726896
• 单一同位素质量: 260.05211014
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCc1nocc1
• InChI: InChI=1S/C9H7F3N4O2/c10-9(11,12)7-3-6(14-15-7)8(17)13-4-5-1-2-18-16-5/h1-3H,4H2,(H,13,17)(H,14,15)
• InChIKey: WJWPTPSLAVMNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.362728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7053554
• LogD (pH = 7.4): 0.6621754
• Log P: 0.7059365
• 摩尔折射率: 54.7321 cm^3
• 极化性: 19.019798 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.26
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4