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

• ChemBase编号: 598858
• 分子式: C15H13FN4O2
• 平均质量: 300.2877232
• 单一同位素质量: 300.1022539
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1c[nH]nc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1c[nH]nc1
• InChI: InChI=1S/C15H13FN4O2/c16-12-3-1-11(2-4-12)15(5-6-21-9-15)14-19-13(22-20-14)10-7-17-18-8-10/h1-4,7-8H,5-6,9H2,(H,17,18)
• InChIKey: HTGKPOLCJAHITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.7

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.142905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5879855
• LogD (pH = 7.4): 2.580389
• Log P: 2.588104
• 摩尔折射率: 99.39 cm^3
• 极化性: 29.103167 Å^3
• 极化表面积: 76.83 Å^2