Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
ethyl 2-[(4-chloro-2-methylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[({[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate · 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[[[[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino]thioxomethyl]amino]-5,6,7,8-tetrahydro-, ethyl ester
![ethyl 2-[(4-chloro-2-methylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate 분자 구조식](/img/chemical/178819846.png)
식별자 및 물리적 특성
| CAS No. | 488083-94-9 |
|---|---|
| 분자식 | C18H21ClN4O3S2 |
| 평균 분자량 | 441 g/mol |
| SMILES | CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2C)sc2c1CCCCC2 |
| InChIKey | LRMGHJCXIOPIFH-UHFFFAOYSA-N |
화학 및 물리적 성질
| XLogP | 4.8 |
|---|---|
| 극성 표면적 | 146 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 28 |
| 형식 전하 | 0 |
| 복잡도 | 611 |
| 밀도 | 1.50±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | 7.08±0.70(Predicted) |