ethyl 4-[(E)-2-(dimethylamino)ethenyl]pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate

• ChemBase编号: 61032
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(c(nnc2n1ncc2)C(=O)OCC)/C=C/N(C)C
• Canonical SMILES: CCOC(=O)c1nnc2n(c1/C=C/N(C)C)ncc2
• InChI: InChI=1S/C12H15N5O2/c1-4-19-12(18)11-9(6-8-16(2)3)17-10(14-15-11)5-7-13-17/h5-8H,4H2,1-3H3/b8-6+
• InChIKey: MCIUELUWDLMDEO-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(E)-2-(dimethylamino)ethenyl]pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• IUPAC传统名: ethyl 4-[(E)-2-(dimethylamino)ethenyl]pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• 别名: Ethyl 4-[(E)-2-(dimethylamino)vinyl]pyrazolo-[5,1-c][1,2,4]triazine-3-carboxylate

登记号

• MDL号: MFCD19103594
• PubChem SID: 162026773
• PubChem CID: 56760869

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6534356
• LogD (pH = 7.4): 0.40224817
• Log P: 0.46407604
• 摩尔折射率: 83.3071 cm^3
• 极化性: 26.17102 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 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