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

• ChemBase编号: 618917
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: c1(c2nc(no2)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)C)CC(C)C
• InChI: InChI=1S/C12H18N4O/c1-5-16-11(12-13-9(4)15-17-12)7-10(14-16)6-8(2)3/h7-8H,5-6H2,1-4H3
• InChIKey: GXIXKXUESAGZBW-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-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)-3-methyl-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): 2.5029457
• LogD (pH = 7.4): 2.502985
• Log P: 2.5029855
• 摩尔折射率: 88.2976 cm^3
• 极化性: 25.187777 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.71
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4