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

• ChemBase编号: 409293
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(noc1CCc1cn(nc1)C)C1COCC1
• Canonical SMILES: Cn1ncc(c1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O2/c1-16-7-9(6-13-16)2-3-11-14-12(15-18-11)10-4-5-17-8-10/h6-7,10H,2-5,8H2,1H3
• InChIKey: FCSMZKBYKBYAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(1-methylpyrazol-4-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 1.1125543
• LogD (pH = 7.4): 1.112674
• Log P: 1.1126754
• 摩尔折射率: 77.9612 cm^3
• 极化性: 24.450066 Å^3
• 极化表面积: 65.97 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: 0
• Log P: -0.32
• LOG S: -2.05
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4