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

• ChemBase编号: 720522
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c2nc(no2)C2COCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H18N4O2/c1-3-5-17-9(2)11(7-14-17)13-15-12(16-19-13)10-4-6-18-8-10/h7,10H,3-6,8H2,1-2H3
• InChIKey: KVLITNNDVNQXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-methyl-1-propylpyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-methyl-1-propyl-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): 1.729129
• LogD (pH = 7.4): 1.7291759
• Log P: 1.7291765
• 摩尔折射率: 93.7215 cm^3
• 极化性: 27.024647 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: 1.62
• LOG S: -2.5
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4