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

• ChemBase编号: 831963
• 分子式: C15H13FN4O2
• 平均质量: 300.2877232
• 单一同位素质量: 300.1022539
• SMILES: n1c(c2cc(n[nH]2)c2ccc(cc2)F)onc1C1COCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H13FN4O2/c16-11-3-1-9(2-4-11)12-7-13(19-18-12)15-17-14(20-22-15)10-5-6-21-8-10/h1-4,7,10H,5-6,8H2,(H,18,19)
• InChIKey: MWYFCMWNHZVKJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.148372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7606323
• LogD (pH = 7.4): 2.7532716
• Log P: 2.7607372
• 摩尔折射率: 88.9413 cm^3
• 极化性: 30.403265 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: 1.47
• LOG S: -2.64
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3