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

• ChemBase编号: 836412
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: n1c(oc(n1)C)c1ccc(c2cc(n3nccc3)ccc2)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H14N4O/c1-13-20-21-18(23-13)15-8-6-14(7-9-15)16-4-2-5-17(12-16)22-11-3-10-19-22/h2-12H,1H3
• InChIKey: JGZRCFSVZMTKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[3-(1H-pyrazol-1-yl)phenyl]phenyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-{4-[3-(pyrazol-1-yl)phenyl]phenyl}-1,3,4-oxadiazole
• 别名: 2-methyl-5-[3'-(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): 2.8355072
• LogD (pH = 7.4): 2.8355637
• Log P: 2.8355644
• 摩尔折射率: 100.0238 cm^3
• 极化性: 35.55703 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: 2.11
• LOG S: -3.21
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3