ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 60971
• 分子式: C13H14F3N5O2
• 平均质量: 329.2777696
• 单一同位素质量: 329.10995937
• SMILES: c1(nc2n(n1)c(c(cn2)C(=O)OCC)/C=C/N(C)C)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O2/c1-4-23-10(22)8-7-17-12-18-11(13(14,15)16)19-21(12)9(8)5-6-20(2)3/h5-7H,4H2,1-3H3/b6-5+
• InChIKey: XBPYTWQRBLAPKF-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: Ethyl 7-[(E)-2-(dimethylamino)vinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD19103579
• PubChem SID: 162026712
• PubChem CID: 56760858

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3035223
• LogD (pH = 7.4): 2.5489953
• Log P: 2.6528344
• 摩尔折射率: 89.2817 cm^3
• 极化性: 27.480936 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false