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

• ChemBase编号: 402577
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(c2nc(no2)C2COCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)C1COCC1)CC(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-19-13(8-12(17-19)7-10(2)3)15-16-14(18-21-15)11-5-6-20-9-11/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: UKWUUZAUMUERMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5328984
• LogD (pH = 7.4): 2.5329373
• Log P: 2.5329378
• 摩尔折射率: 102.2933 cm^3
• 极化性: 30.68801 Å^3

Provided by Chembridge

• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.92