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

HCID 86644036
ノート反応
部分構造検索類似構造を探す

基本情報

標準SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CC(OCC(=O)OCC)C2)c2ncnn12
InChIKey
WEVKAEWNNQNWBB-UHFFFAOYSA-N
分子式
C30H31N5O4
平均分子量
525.6 g/mol
単同位体質量
525.23760449

名称と識別子

優先名称
ethyl [(cis-3-{6-[(2'-cyanobiphenyl-4-yl)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)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutyl]oxyacetate

名称と別名

WEVKAEWNNQNWBB-PSWAGMNNSA-NWEVKAEWNNQNWBB-RQNOJGIXSA-Nethyl [(cis-3-{6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetateethyl [(trans-3-{6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetateethyl[(cis-3-{6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclobutyl)oxy]acetateethyl[(trans-3-{6-[(2'-cyanobiphenyl-4-yl)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
86644036

物性

構造計算による物性

XLogP
4.9
極性表面積
110 Ų
水素結合供与体数
0
水素結合受容体数
7
回転可能結合数
11
重原子数
39

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