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

• ChemBase编号: 519550
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(noc1CN(CCn1nccc1)CC)c1ccc(cc1)OC
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)OC)CCn1cccn1
• InChI: InChI=1S/C17H21N5O2/c1-3-21(11-12-22-10-4-9-18-22)13-16-19-17(20-24-16)14-5-7-15(23-2)8-6-14/h4-10H,3,11-13H2,1-2H3
• InChIKey: HDKNEFFTWJUNHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9489099
• LogD (pH = 7.4): 2.368016
• Log P: 2.538497
• 摩尔折射率: 114.1591 cm^3
• 极化性: 35.2864 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.87
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6