ethyl [(trans-3-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetate (HCID 86644057)

基本情報

標準SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CC(OCC(=O)OCC)C2)c2nc(C)nn12
InChIKey: RRPPZPAZSPEKJJ-UHFFFAOYSA-N
分子式: C31H32FN5O4
平均分子量: 557.6 g/mol
単同位体質量: 557.24383268

名称と識別子

優先名称: ethyl [(trans-3-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetate
IUPAC: ethyl 2-[3-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutyl]oxyacetate

名称と別名

RRPPZPAZSPEKJJ-PSWAGMNNSA-NRRPPZPAZSPEKJJ-RQNOJGIXSA-Nethyl [(cis-3-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetateethyl [(trans-3-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetateethyl[(cis-3-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetateethyl[(trans-3-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetate

データベース識別子

PubChem CID: 86644057

物性

構造計算による物性

XLogP: 5.4
極性表面積: 110 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 11
重原子数: 41
形式電荷: 0
複雑度: 1,040

化合物ノート

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