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

• ChemBase编号: 840349
• 分子式: C10H10F2N4O2
• 平均质量: 256.2088064
• 单一同位素质量: 256.07718202
• SMILES: n1c(c2nn(cc2)C(F)F)onc1C1COCC1
• Canonical SMILES: FC(n1ccc(n1)c1onc(n1)C1COCC1)F
• InChI: InChI=1S/C10H10F2N4O2/c11-10(12)16-3-1-7(14-16)9-13-8(15-18-9)6-2-4-17-5-6/h1,3,6,10H,2,4-5H2
• InChIKey: GOSGONXYDUVCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(difluoromethyl)pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(difluoromethyl)-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): 1.9229854
• LogD (pH = 7.4): 1.9229856
• Log P: 1.9229856
• 摩尔折射率: 78.9361 cm^3
• 极化性: 21.361847 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: -0.01
• LOG S: -2.37
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3