Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Ethyl 2-({[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-({[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate · Benzo[b]thiophene-3-carboxylic acid, 2-[[[5-(2-furanyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl]amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester
![Ethyl 2-({[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 분자 구조식](/img/chemical/178779647.png)
식별자 및 물리적 특성
| CAS No. | 313248-45-2 |
|---|---|
| 분자식 | C24H21F3N4O4S |
| 평균 분자량 | 518.5 g/mol |
| SMILES | CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCC(C)C2 |
| InChIKey | KQDIECARRASPPS-UHFFFAOYSA-N |
화학 및 물리적 성질
| XLogP | 5.6 |
|---|---|
| 극성 표면적 | 127 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 10 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 36 |
| 형식 전하 | 0 |
| 복잡도 | 836 |
| 밀도 | 1.54±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | 6.35±0.40(Predicted) |