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

• ChemBase编号: 819462
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(nc(c(c1C)Cc1nc(no1)C)C)c1ccccc1
• Canonical SMILES: Cc1noc(n1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C15H16N4O/c1-10-14(9-15-16-12(3)18-20-15)11(2)19(17-10)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
• InChIKey: JDHXFTGHUWQSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-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): 2.6703875
• LogD (pH = 7.4): 2.671301
• Log P: 2.6713126
• 摩尔折射率: 78.564 cm^3
• 极化性: 29.151636 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.17
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3