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

• ChemBase编号: 695925
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1[nH]nc(c1)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1[nH]nc(c1)C
• InChI: InChI=1S/C16H15FN4O2/c1-10-8-13(20-19-10)14-18-15(21-23-14)16(6-7-22-9-16)11-2-4-12(17)5-3-11/h2-5,8H,6-7,9H2,1H3,(H,19,20)
• InChIKey: MYTWRSDYZVIKRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.590943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.664344
• LogD (pH = 7.4): 2.661748
• Log P: 2.6644592
• 摩尔折射率: 103.859 cm^3
• 极化性: 30.849813 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 2.01
• LOG S: -3.21
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3