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

• ChemBase编号: 428966
• 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(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C13H18N4O2/c1-4-17-9(3)11(8(2)15-17)13-14-12(16-19-13)10-5-6-18-7-10/h10H,4-7H2,1-3H3
• InChIKey: CEMOPNFEXWPZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(1-ethyl-3,5-dimethyl-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): 1.4362113
• LogD (pH = 7.4): 1.4366894
• Log P: 1.4366955
• 摩尔折射率: 93.789 cm^3
• 极化性: 26.94767 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: 1.55
• LOG S: -2.44
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3