HCID86652373

3-(5-(1-(4-cyanophenyl)-1H-pyrazol-5-yl)-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamido)-N,N,N-trimethylpropan-1-aminium benzene sulfonate

benzenesulfonate;3-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-trimethylazanium

C36H35F3N6O5S720.8 g/mol

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IDENTITY

结构与身份

标准SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cc(C(=O)NCCC[N+](C)(C)C)c(=O)n1-c1cccc(C(F)(F)F)c1.O=S(=O)([O-])c1ccccc1
InChIKey: HPLOHQDQWNZJGG-UHFFFAOYSA-N
分子式: C36H35F3N6O5S
平均分子量: 720.8 g/mol
单同位素质量: 720.2341739

COMPUTED

结构计算性质

已同步

极性表面积: 157 Å²
氢键供体: 1
氢键受体: 10
可旋转键: 8
重原子: 51
形式电荷: 0
复杂度: 1,260

ALIASES

名称与别名

共 3 条

3-(5-(1-(4-cyanophenyl)-1H-pyrazol-5-yl)-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamido)-N,N,N-trimethylpropan-1-aminium benzene sulfonateSCHEMBL16030743-(5-(1-(4-cyanophenyl)-1H-pyrazol-5-yl)-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamido)-N,N,N-trimethylpropan-1-aminium benzenesulfonate

REACTIONS

参与反应

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