4'-{[4-(trans-4-Hydroxycyclohexyl)-2-methyl-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-2'-methylbiphenyl-2-carbonitrile

HCID 67009809

基本情報

標準SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)c(C)c2)c(=O)n(C2CCC(O)CC2)c2nc(C)nn12
InChIKey: XFYWMHPFFLHPBL-UHFFFAOYSA-N
分子式: C30H33N5O2
平均分子量: 495.6 g/mol
単同位体質量: 495.26342531

名称と識別子

優先名称: 4'-{[4-(trans-4-Hydroxycyclohexyl)-2-methyl-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-2'-methylbiphenyl-2-carbonitrile
IUPAC: 2-[4-[[4-(4-hydroxycyclohexyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile

名称と別名

SCHEMBL1373170SCHEMBL1373171XFYWMHPFFLHPBL-RQNOJGIXSA-N4'-{[4-(trans-4-hydroxycyclohexyl)-2-methyl-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-2'-methylbiphenyl-2-carbonitrile

データベース識別子

PubChem CID: 67009809

物性

構造計算による物性

XLogP: 5.5
極性表面積: 95 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 37
形式電荷: 0
複雑度: 903