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

• ChemBase编号: 537377
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(noc1CN(CCn1nccc1)CC)c1ncccc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccccn1)CCn1cccn1
• InChI: InChI=1S/C15H18N6O/c1-2-20(10-11-21-9-5-8-17-21)12-14-18-15(19-22-14)13-6-3-4-7-16-13/h3-9H,2,10-12H2,1H3
• InChIKey: SMHLVXLXVVRCNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31122676
• LogD (pH = 7.4): 1.7217339
• Log P: 1.8879272
• 摩尔折射率: 105.167 cm^3
• 极化性: 31.888336 Å^3
• 极化表面积: 72.87 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: 7
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.5
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6