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

• ChemBase编号: 550605
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(nc(on1)CN(CCn1nccc1)CC)c1sccc1
• Canonical SMILES: CCN(Cc1onc(n1)c1cccs1)CCn1cccn1
• InChI: InChI=1S/C14H17N5OS/c1-2-18(8-9-19-7-4-6-15-19)11-13-16-14(17-20-13)12-5-3-10-21-12/h3-7,10H,2,8-9,11H2,1H3
• InChIKey: PSAHGGLPCUYZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[2-(1H-pyrazol-1-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[2-(pyrazol-1-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-ethyl-2-(1H-pyrazol-1-yl)-N-{[3-(2-thienyl)-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): 0.79308456
• LogD (pH = 7.4): 2.2065556
• Log P: 2.374212
• 摩尔折射率: 104.5858 cm^3
• 极化性: 31.464758 Å^3
• 极化表面积: 59.98 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: 2.26
• LOG S: -2.02
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6