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

• ChemBase编号: 475064
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: c1(nnc(o1)C)c1c(c2ccc(c3[nH]ncc3)cc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H14N4O/c1-12-20-22-18(23-12)16-5-3-2-4-15(16)13-6-8-14(9-7-13)17-10-11-19-21-17/h2-11H,1H3,(H,19,21)
• InChIKey: UCMIXMDLTIKDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.012009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6209936
• LogD (pH = 7.4): 2.621144
• Log P: 2.6211565
• 摩尔折射率: 100.3632 cm^3
• 极化性: 36.26422 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.93
• LOG S: -3.05
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3