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

• ChemBase编号: 642980
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1c(noc1CCc1n(cnn1)C)C1COCC1
• Canonical SMILES: Cn1cnnc1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H15N5O2/c1-16-7-12-14-9(16)2-3-10-13-11(15-18-10)8-4-5-17-6-8/h7-8H,2-6H2,1H3
• InChIKey: ROVMXRGEFSVQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32586634
• LogD (pH = 7.4): -0.32501793
• Log P: -0.3250071
• 摩尔折射率: 66.5509 cm^3
• 极化性: 23.630684 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -1.49
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4