ethyl ({trans-4-[6-{[5-(2-cyanophenyl)thiophen-2-yl]methyl}-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl]cyclohexyl}oxy)acetate (HCID 86644037)

基本情報

標準SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)s2)c(=O)n(C2CCC(OCC(=O)OCC)CC2)c2ncnn12
InChIKey: NAYUQNBLPYLUGD-UHFFFAOYSA-N
分子式: C30H33N5O4S
平均分子量: 559.7 g/mol
単同位体質量: 559.22532572

名称と識別子

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

名称と別名

NAYUQNBLPYLUGD-HZCBDIJESA-Nethyl ({trans-4-[6-{[5-(2-cyanophenyl)thiophen-2-yl]methyl}-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl]cyclohexyl}oxy)acetateethyl({trans-4-[6-{[5-(2-cyanophenyl)thiophen-2-yl]methyl}-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl]cyclohexyl}oxy)acetate

データベース識別子

PubChem CID: 86644037

物性

構造計算による物性

XLogP: 5.3
極性表面積: 139 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: 40
形式電荷: 0
複雑度: 990

化合物ノート

読み込み中…