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

• ChemBase编号: 833672
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1c(noc1CCc1c(c(n[nH]1)C)C)C1CC1
• Canonical SMILES: Cc1n[nH]c(c1C)CCc1onc(n1)C1CC1
• InChI: InChI=1S/C12H16N4O/c1-7-8(2)14-15-10(7)5-6-11-13-12(16-17-11)9-3-4-9/h9H,3-6H2,1-2H3,(H,14,15)
• InChIKey: GHTUTDFSZYIVGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.384237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1896589
• LogD (pH = 7.4): 2.1925194
• Log P: 2.192556
• 摩尔折射率: 65.8129 cm^3
• 极化性: 23.642168 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.73
• LOG S: -1.52
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4