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

• ChemBase编号: 736569
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1c(noc1CCc1n[nH]c(c1C)C)C1COCC1
• Canonical SMILES: Cc1c(C)[nH]nc1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H18N4O2/c1-8-9(2)15-16-11(8)3-4-12-14-13(17-19-12)10-5-6-18-7-10/h10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: HSKLKXZDNMMSAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.419481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6607696
• LogD (pH = 7.4): 1.663043
• Log P: 1.6630721
• 摩尔折射率: 72.5123 cm^3
• 极化性: 26.203995 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.75
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4