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

• ChemBase编号: 590812
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1(nc(c(c1C)Cc1nc(no1)CC)C)c1ccccc1
• Canonical SMILES: CCc1noc(n1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C16H18N4O/c1-4-15-17-16(21-19-15)10-14-11(2)18-20(12(14)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
• InChIKey: TZRRKTLCYMSTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3193574
• LogD (pH = 7.4): 3.3202708
• Log P: 3.3202825
• 摩尔折射率: 83.1909 cm^3
• 极化性: 30.992748 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 2.9
• LOG S: -3.74
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4