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

• ChemBase编号: 611090
• 分子式: C12H10N4O
• 平均质量: 226.234
• 单一同位素质量: 226.08546096
• SMILES: n1c(noc1C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C12H10N4O/c1-8-14-12(16-17-8)10-4-2-3-9(7-10)11-5-6-13-15-11/h2-7H,1H3,(H,13,15)
• InChIKey: JBIWYQJFCVXGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7080235
• LogD (pH = 7.4): 2.7081845
• Log P: 2.7081866
• 摩尔折射率: 74.9775 cm^3
• 极化性: 25.236311 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.6
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2