ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate

• ChemBase编号: 115178
• 分子式: C16H12F3N3O4S
• 平均质量: 399.3443896
• 单一同位素质量: 399.05006154
• SMILES: c12c(c(nn(c1=O)c1ccc(OC(F)(F)F)cc1)C(=O)OCC)csc2N
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)OC(F)(F)F)c(=O)c2c1csc2N
• InChI: InChI=1S/C16H12F3N3O4S/c1-2-25-15(24)12-10-7-27-13(20)11(10)14(23)22(21-12)8-3-5-9(6-4-8)26-16(17,18)19/h3-7H,2,20H2,1H3
• InChIKey: FEMWLOWGMUYRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
• IUPAC传统名: ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
• 别名: ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate

登记号

• MDL号: MFCD11986402
• PubChem SID: 162100263
• PubChem CID: 33676606

理论计算性质

• Acid pKa: 17.441036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.610922
• LogD (pH = 7.4): 4.610922
• Log P: 4.610922
• 摩尔折射率: 86.0196 cm^3
• 极化性: 32.987827 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 4.35276

产品相关信息

• 纯度: 95+%