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

• ChemBase编号: 861059
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(nnc(o1)C)c1c(CCc2c([nH]nc2C)C)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18N4O/c1-10-14(11(2)18-17-10)9-8-13-6-4-5-7-15(13)16-20-19-12(3)21-16/h4-7H,8-9H2,1-3H3,(H,17,18)
• InChIKey: VFMQINXXQSYRPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.385996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2702646
• LogD (pH = 7.4): 2.2739515
• Log P: 2.2739987
• 摩尔折射率: 94.2927 cm^3
• 极化性: 30.929745 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.02
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4