5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 336766
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c2nc(no2)C2COCC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H16N4O2/c1-3-16-10(6-8(2)14-16)12-13-11(15-18-12)9-4-5-17-7-9/h6,9H,3-5,7H2,1-2H3
• InChIKey: HBZZPROBJBSJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.155742
• LogD (pH = 7.4): 1.1557972
• Log P: 1.155798
• 摩尔折射率: 88.5168 cm^3
• 极化性: 25.186007 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 0.47
• LOG S: -1.41
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3