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

• ChemBase编号: 845178
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1noc(n1)CC(C)C)CC
• InChI: InChI=1S/C17H27N5O/c1-6-8-22-11-15(14(5)19-22)10-21(7-2)12-16-18-17(23-20-16)9-13(3)4/h6,11,13H,1,7-10,12H2,2-5H3
• InChIKey: YPFROYIIEHHNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: ethyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(5-isobutyl-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): 2.8783495
• LogD (pH = 7.4): 3.1267755
• Log P: 3.1310704
• 摩尔折射率: 104.9635 cm^3
• 极化性: 35.05692 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.61
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9