N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 317222
• 分子式: C9H8F3N5O2
• 平均质量: 275.1873296
• 单一同位素质量: 275.06300918
• SMILES: c1(nc(no1)CCNC(=O)c1c[nH]nc1)C(F)(F)F
• Canonical SMILES: O=C(c1c[nH]nc1)NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C9H8F3N5O2/c10-9(11,12)8-16-6(17-19-8)1-2-13-7(18)5-3-14-15-4-5/h3-4H,1-2H2,(H,13,18)(H,14,15)
• InChIKey: JYBAZSLGKNYPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0182905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77360237
• LogD (pH = 7.4): 0.763504
• Log P: 0.7737521
• 摩尔折射率: 58.6102 cm^3
• 极化性: 20.060299 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.72
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5