3-(2H-1,3-benzodioxol-5-ylmethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 398178
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(c2c([nH]nc2C)C)nc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1[nH]nc(c1c1onc(n1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H14N4O3/c1-8-14(9(2)18-17-8)15-16-13(19-22-15)6-10-3-4-11-12(5-10)21-7-20-11/h3-5H,6-7H2,1-2H3,(H,17,18)
• InChIKey: BLQPVQJLVOUPBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.554264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5138466
• LogD (pH = 7.4): 2.5116308
• Log P: 2.514588
• 摩尔折射率: 90.3175 cm^3
• 极化性: 29.919512 Å^3
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.42
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 3