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

• ChemBase编号: 779531
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(nc(c(c1C)Cc1nc(no1)C(C)C)C)c1ccccc1
• Canonical SMILES: CC(c1noc(n1)Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)17-18-16(22-20-17)10-15-12(3)19-21(13(15)4)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3
• InChIKey: BCBXOTOWGSHBTJ-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-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-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): 3.856019
• LogD (pH = 7.4): 3.8569324
• Log P: 3.856944
• 摩尔折射率: 87.7654 cm^3
• 极化性: 32.834435 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: 3.24
• LOG S: -4.13
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4