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

• ChemBase编号: 760448
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1(nc(cc1C)C)c1cc(c2c(c3nnc(o3)C)cccc2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H18N4O/c1-13-11-14(2)24(23-13)17-8-6-7-16(12-17)18-9-4-5-10-19(18)20-22-21-15(3)25-20/h4-12H,1-3H3
• InChIKey: KMECDTQRGQPCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-[3'-(3,5-dimethyl-1H-pyrazol-1-yl)-2-biphenylyl]-5-methyl-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): 3.1651819
• LogD (pH = 7.4): 3.1664793
• Log P: 3.1664958
• 摩尔折射率: 109.765 cm^3
• 极化性: 39.089634 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: 2.69
• LOG S: -3.91
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3