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

• ChemBase编号: 437128
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(nc(c(c1C)Cc1nc(no1)CCOC)C)c1ccccc1
• Canonical SMILES: COCCc1noc(n1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-12-15(11-17-18-16(20-23-17)9-10-22-3)13(2)21(19-12)14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3
• InChIKey: ZJFHDRBJOPSMTD-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-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.631598
• LogD (pH = 7.4): 2.6325114
• Log P: 2.632523
• 摩尔折射率: 89.7168 cm^3
• 极化性: 33.530952 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.5
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6