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

• ChemBase编号: 730553
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: n1c(c2cc(n[nH]2)c2cscc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C13H12N4O2S/c1-3-18-6-8(1)12-14-13(19-17-12)11-5-10(15-16-11)9-2-4-20-7-9/h2,4-5,7-8H,1,3,6H2,(H,15,16)
• InChIKey: KEYJSBIRKQEVHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9868765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3511233
• LogD (pH = 7.4): 2.3404827
• Log P: 2.3512673
• 摩尔折射率: 85.8307 cm^3
• 极化性: 29.410364 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: 1.22
• LOG S: -2.34
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3