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

• ChemBase编号: 764201
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: n1(c2c(ccc(c2)C)c2ccc(c3nnco3)cc2)nccc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cc1)c1nnco1
• InChI: InChI=1S/C18H14N4O/c1-13-3-8-16(17(11-13)22-10-2-9-20-22)14-4-6-15(7-5-14)18-21-19-12-23-18/h2-12H,1H3
• InChIKey: MDQIIRISEURWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2258646
• LogD (pH = 7.4): 3.2259204
• Log P: 3.2259212
• 摩尔折射率: 100.6243 cm^3
• 极化性: 35.560646 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: 2.98
• LOG S: -3.95
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3