ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 759243
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)CC)CC)c1occc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccco1)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H19N5O2/c1-3-19(9-12-8-16-20(4-2)10-12)11-14-17-15(18-22-14)13-6-5-7-21-13/h5-8,10H,3-4,9,11H2,1-2H3
• InChIKey: FRWGZLRSBCYHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl]{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0174196
• LogD (pH = 7.4): 2.0179355
• Log P: 2.0710747
• 摩尔折射率: 105.359 cm^3
• 极化性: 31.508377 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.89
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7