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

• ChemBase编号: 464895
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c2nc(no2)C(C)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)C(C)C)CC(C)C
• InChI: InChI=1S/C14H22N4O/c1-6-18-12(8-11(16-18)7-9(2)3)14-15-13(10(4)5)17-19-14/h8-10H,6-7H2,1-5H3
• InChIKey: XELULWDFGNKBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6885772
• LogD (pH = 7.4): 3.6886163
• Log P: 3.6886168
• 摩尔折射率: 97.499 cm^3
• 极化性: 28.865654 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.67
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5