[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 612133
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(ncnn1CC)CN(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C15H18N6O/c1-3-21-15(17-11-18-21)10-20(2)9-12-8-14(19-22-12)13-6-4-5-7-16-13/h4-8,11H,3,9-10H2,1-2H3
• InChIKey: JJFOTVZKVNVOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9452026
• LogD (pH = 7.4): 1.2894793
• Log P: 1.2962307
• 摩尔折射率: 94.9212 cm^3
• 极化性: 32.542522 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -1.77
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6