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

• ChemBase编号: 699612
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(c2c(c3nnc(o3)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1c(C)n[nH]c1C
• InChI: InChI=1S/C14H14N4O/c1-8-13(9(2)16-15-8)11-6-4-5-7-12(11)14-18-17-10(3)19-14/h4-7H,1-3H3,(H,15,16)
• InChIKey: LTGHQHQCLFFEOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3827081
• LogD (pH = 7.4): 1.3848342
• Log P: 1.3848614
• 摩尔折射率: 85.0907 cm^3
• 极化性: 28.77213 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.11
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2