ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylate

• ChemBase编号: 61035
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c12n(c(c(nn2)C(=O)OCC)/C=C/N(C)C)nc(c1c1ccc(cc1)F)C
• Canonical SMILES: CCOC(=O)c1nnc2n(c1/C=C/N(C)C)nc(c2c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FN5O2/c1-5-27-19(26)17-15(10-11-24(3)4)25-18(22-21-17)16(12(2)23-25)13-6-8-14(20)9-7-13/h6-11H,5H2,1-4H3/b11-10+
• InChIKey: KXOOEFWQTSZVQS-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• IUPAC传统名: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• 别名: Ethyl 4-[(E)-2-(dimethylamino)vinyl]-8-(4-fluorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

登记号

• MDL号: MFCD13815059
• PubChem SID: 162026776
• PubChem CID: 30465766

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2720706
• LogD (pH = 7.4): 2.324152
• Log P: 2.3853736
• 摩尔折射率: 113.2512 cm^3
• 极化性: 38.499775 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