기본 정보
- CAS
321553-30-4- 표준 SMILES
Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1SCc1ccc(Cl)cc1- InChIKey
MVILFOOETZKOPT-UHFFFAOYSA-N- 분자식
- C20H14ClF6N3OS
- 평균 분자량
- 493.9 g/mol
이름 및 식별자
- 우선 이름
- 5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
- IUPAC
- 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
- 영어명
- 5-[(4-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
- 분자식
- C20H14ClF6N3OS
- 분자량
- 493.85
이름 및 동의어
321553-30-45-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamideMLS000325772GNF-Pf-2324CHEMBL577419HMS2402I20AKOS0050874753F-331SSMR0001697151H-Pyrazole-4-carboxamide, 5-[[(4-chlorophenyl)methyl]thio]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-
데이터베이스 식별자
- CAS
321553-30-4- ChEMBL
CHEMBL577419
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 72.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 644
물리화학적 성질
- 끓는 점
- 478.1 · 478.1±45.0 °C(Predicted)
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.57 · 10.57±0.70(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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