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

• ChemBase编号: 742186
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n1c(noc1CCc1c[nH]nc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: n1[nH]cc(c1)CCc1onc(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N4O3/c1-3-12-13(21-9-20-12)5-10(1)6-14-18-15(22-19-14)4-2-11-7-16-17-8-11/h1,3,5,7-8H,2,4,6,9H2,(H,16,17)
• InChIKey: JEKQPLSLGSSAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5401852
• LogD (pH = 7.4): 2.54035
• Log P: 2.540352
• 摩尔折射率: 79.2383 cm^3
• 极化性: 29.25091 Å^3
• 极化表面积: 86.06 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.41
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 5