1-(cyclopropylmethyl)-3-(beta-D-glucopyranosyloxy)-5-methyl-4-[(4methylthiophenyl)methyl]-1H-pyrazole

HCID 23545514

基本情報

標準SMILES: CSc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(CC3CC3)c2C)cc1
InChIKey: MEUZMBRAOOEZKS-JPVHLGFFSA-N
分子式: C22H30N2O6S
平均分子量: 450.6 g/mol
単同位体質量: 450.18245785

名称と識別子

優先名称: 1-(cyclopropylmethyl)-3-(beta-D-glucopyranosyloxy)-5-methyl-4-[(4methylthiophenyl)methyl]-1H-pyrazole
IUPAC: (2S,3R,4S,5S,6R)-2-[1-(cyclopropylmethyl)-5-methyl-4-[(4-methylsulfanylphenyl)methyl]pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

名称と別名

SCHEMBL4362565MEUZMBRAOOEZKS-JPVHLGFFSA-N1-(cyclo-propylmethyl)-3-(beta-D-glucopyranosyloxy)-5-methyl-4-[(4-methylthiophenyl)methyl]-1H-pyrazole1-(cyclopropylmethyl)-3-(beta-D-glucopyranosyloxy)-5-methyl-4-[(4-methylthiophenyl)methyl]-1H-pyrazole1-(cyclopropylmethyl)-3-(beta-D-glucopyranosyloxy)-5-methyl-4-[(4methylthiophenyl)methyl]-1H-pyrazole

データベース識別子

PubChem CID: 23545514

物性

構造計算による物性

XLogP: 1.9
極性表面積: 143 Å²
水素結合供与体数: 4
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 31
形式電荷: 0
複雑度: 576