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

• ChemBase编号: 843878
• 分子式: C14H13FN4O
• 平均质量: 272.2776232
• 单一同位素质量: 272.10733928
• SMILES: c1(c2nc(no2)CCC)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CCCc1noc(n1)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN4O/c1-2-3-13-16-14(20-19-13)12-8-11(17-18-12)9-4-6-10(15)7-5-9/h4-8H,2-3H2,1H3,(H,17,18)
• InChIKey: GCSDPXFTPSYOEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.150443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7998893
• LogD (pH = 7.4): 3.7925634
• Log P: 3.799994
• 摩尔折射率: 84.1735 cm^3
• 极化性: 28.576416 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.54
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4