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

• ChemBase编号: 505070
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2nnn(c2)Cc2ccc(c3nc(on3)C)cc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nnn(c1)Cc1ccc(cc1)c1noc(n1)C)C
• InChI: InChI=1S/C18H19N7O/c1-4-24-10-16(12(2)21-24)17-11-25(23-20-17)9-14-5-7-15(8-6-14)18-19-13(3)26-22-18/h5-8,10-11H,4,9H2,1-3H3
• InChIKey: QPNSADRFFTWKNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.85922
• LogD (pH = 7.4): 2.8594909
• Log P: 2.8594942
• 摩尔折射率: 131.4066 cm^3
• 极化性: 37.893013 Å^3
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5