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

• ChemBase编号: 775197
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nc(no1)CC)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1onc(n1)CC)CC)C
• InChI: InChI=1S/C15H23N5O/c1-5-8-20-10-13(12(4)17-20)9-19(7-3)11-15-16-14(6-2)18-21-15/h5,10H,1,6-9,11H2,2-4H3
• InChIKey: OGKKWNNHEPGANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-ethyl-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): 1.6927341
• LogD (pH = 7.4): 2.380869
• Log P: 2.4029005
• 摩尔折射率: 95.8139 cm^3
• 极化性: 31.377405 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.61
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8