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

• ChemBase编号: 313276
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c2nc(no2)C2COCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O2/c1-3-16-8(2)10(6-13-16)12-14-11(15-18-12)9-4-5-17-7-9/h6,9H,3-5,7H2,1-2H3
• InChIKey: CDDDXCSZKZYOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-ethyl-5-methylpyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(1-ethyl-5-methyl-1H-pyrazol-4-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): 1.2359197
• LogD (pH = 7.4): 1.2359669
• Log P: 1.2359675
• 摩尔折射率: 89.1975 cm^3
• 极化性: 25.191978 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: 1.09
• LOG S: -1.94
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3