ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate

• ChemBase编号: 61034
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c12n(c(c(nn2)C(=O)OCC)/C=C/N(C)C)ncc1c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nnc2n(c1/C=C/N(C)C)ncc2c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-4-26-18(25)16-15(9-10-23(2)3)24-17(22-21-16)14(11-20-24)12-5-7-13(19)8-6-12/h5-11H,4H2,1-3H3/b10-9+
• InChIKey: BAPNINMSGHVYCG-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• IUPAC传统名: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• 别名: Ethyl 4-[(E)-2-(dimethylamino)vinyl]-8-(4-fluoroph enyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

登记号

• MDL号: MFCD19103596
• PubChem SID: 162026775
• PubChem CID: 56760871

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1484236
• LogD (pH = 7.4): 2.1938753
• Log P: 2.2540033
• 摩尔折射率: 108.6597 cm^3
• 极化性: 36.741043 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