5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 691175
• 分子式: C11H11F3N4O2
• 平均质量: 288.2258496
• 单一同位素质量: 288.08341027
• SMILES: c1(cc(c2nc(no2)C2COCC2)nn1C)C(F)(F)F
• Canonical SMILES: Cn1nc(cc1C(F)(F)F)c1onc(n1)C1COCC1
• InChI: InChI=1S/C11H11F3N4O2/c1-18-8(11(12,13)14)4-7(16-18)10-15-9(17-20-10)6-2-3-19-5-6/h4,6H,2-3,5H2,1H3
• InChIKey: RIPNDFGHSRWZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8707227
• LogD (pH = 7.4): 1.8707229
• Log P: 1.8707229
• 摩尔折射率: 84.7784 cm^3
• 极化性: 22.985392 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.1
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3