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

• ChemBase编号: 696986
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1(nc(c(c1C)C)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1onc(n1)C1CCOC1
• InChI: InChI=1S/C13H18N4O2/c1-8-9(2)15-17(10(8)3)6-12-14-13(16-19-12)11-4-5-18-7-11/h11H,4-7H2,1-3H3
• InChIKey: JVHKYJYKVGTUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[(trimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[(trimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-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): 1.4253243
• LogD (pH = 7.4): 1.4275736
• Log P: 1.4276023
• 摩尔折射率: 82.9196 cm^3
• 极化性: 26.201523 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: 1.01
• LOG S: -1.98
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3