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

• ChemBase编号: 747755
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nc(on1)C)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1noc(n1)C)CC)C
• InChI: InChI=1S/C14H21N5O/c1-5-7-19-9-13(11(3)16-19)8-18(6-2)10-14-15-12(4)20-17-14/h5,9H,1,6-8,10H2,2-4H3
• InChIKey: OGRYPOGZPAFOHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4987713
• LogD (pH = 7.4): 1.7495811
• Log P: 1.7539306
• 摩尔折射率: 91.187 cm^3
• 极化性: 29.539642 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.06
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7