ethyl 5-cyano-6-[(2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}phenyl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 96694
• 分子式: C22H14Cl2F3N5O3S
• 平均质量: 556.3444696
• 单一同位素质量: 555.01465035
• SMILES: n1c(c(cc(c1C(F)(F)F)C(=O)OCC)C#N)Sc1ccccc1NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)Sc1ccccc1NC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C22H14Cl2F3N5O3S/c1-2-35-20(33)13-7-11(10-28)19(32-18(13)22(25,26)27)36-15-6-4-3-5-14(15)30-21(34)29-12-8-16(23)31-17(24)9-12/h3-9H,2H2,1H3,(H2,29,30,31,34)
• InChIKey: MLVNXECNRDVNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyano-6-[(2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}phenyl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyano-6-[(2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}phenyl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• 别名: ethyl 5-cyano-6-{[2-({[(2,6-dichloro-4-pyridyl)amino]carbonyl}amino)phenyl]thio}-2-(trifluoromethyl)nicotinate

登记号

• MDL号: MFCD00221334
• PubChem SID: 162083343
• PubChem CID: 2781928

理论计算性质

• Acid pKa: 10.78063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.595039
• LogD (pH = 7.4): 6.594869
• Log P: 6.595041
• 摩尔折射率: 134.566 cm^3
• 极化性: 48.255005 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false