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

• ChemBase编号: 425096
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(c2nc(no2)C2COCC2)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)c1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C17H17FN4O2/c1-10-15(17-19-16(21-24-17)12-7-8-23-9-12)11(2)22(20-10)14-5-3-13(18)4-6-14/h3-6,12H,7-9H2,1-2H3
• InChIKey: IRFVZQSNAHNXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.885251
• LogD (pH = 7.4): 2.8854554
• Log P: 2.885458
• 摩尔折射率: 98.7151 cm^3
• 极化性: 33.265465 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5