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

• ChemBase编号: 832541
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: n1c(noc1COC)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: COCc1onc(n1)CNCc1cn(nc1C)CC=C
• InChI: InChI=1S/C13H19N5O2/c1-4-5-18-8-11(10(2)16-18)6-14-7-12-15-13(9-19-3)20-17-12/h4,8,14H,1,5-7,9H2,2-3H3
• InChIKey: UDWZLEOLKIMGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)-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: {[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17716542
• LogD (pH = 7.4): 0.7511111
• Log P: 0.7666209
• 摩尔折射率: 87.5971 cm^3
• 极化性: 28.494291 Å^3
• 极化表面积: 78.0 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: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: -0.59
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 8