Ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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基本情報
- CAS
401632-35-7- 標準SMILES
CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)sc2c1CCC(C)C2- InChIKey
GZSIDJIFVASABU-UHFFFAOYSA-N- 分子式
- C26H26BrF3N4O3S
- 平均分子量
- 611.5 g/mol
- 単同位体質量
- 610.08611
名称と識別子
- 優先名称
- Ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 英語名
- ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 分子式
- C26H26BrF3N4O3S
- 分子量
- 611.47
名称と別名
ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-{[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/15517024STK536293ZINC08455896AKOS003264469ethyl 2-(5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 2-[[[5-(4-bromophenyl)-4,5,6,7-tetrahydro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester
データベース識別子
- CAS
401632-35-7- PubChem CID
- 4389173
物性
構造計算による物性補完中
- XLogP
- 7.3
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 6
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 877
物理化学的性質
- 沸点
- 659.1 · 659.1±55.0 °C(Predicted)
- 比重(密度)
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.28 · 12.28±0.40(Predicted)
関連反応
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