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

• ChemBase编号: 498278
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1c(c2cc(n[nH]2)c2ccc(cc2)OC)onc1C1COCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O3/c1-21-12-4-2-10(3-5-12)13-8-14(19-18-13)16-17-15(20-23-16)11-6-7-22-9-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,19)
• InChIKey: SDEYFIZVAORHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.175356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4175825
• LogD (pH = 7.4): 2.4106627
• Log P: 2.4176824
• 摩尔折射率: 95.1881 cm^3
• 极化性: 33.246384 Å^3
• 极化表面积: 86.06 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.62
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 4