Benzoic acid [[5-[(2-chlorophenyl)methylthio]-1-methyl-3-(trifluoromethyl)-4-pyrazolyl]methylideneamino] ester
기본 정보
- CAS
321553-55-3- 표준 SMILES
Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccccc1Cl- InChIKey
AFVGONWLNGCEGV-UHFFFAOYSA-N- 분자식
- C20H15ClF3N3O2S
- 평균 분자량
- 453.9 g/mol
이름 및 식별자
- 우선 이름
- Benzoic acid [[5-[(2-chlorophenyl)methylthio]-1-methyl-3-(trifluoromethyl)-4-pyrazolyl]methylideneamino] ester
- IUPAC
- [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
- 영어명
- 4-([(Benzoyloxy)imino]methyl)-5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
- 분자식
- C20H15ClF3N3O2S
- 분자량
- 453.87
이름 및 동의어
HMS2405G18Q27197373benzoic acid [[5-[(2-chlorophenyl)methylthio]-1-methyl-3-(trifluoromethyl)-4-pyrazolyl]methylideneamino] ester4-([(Benzoyloxy)imino]methyl)-5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazoleN-(BENZOYLOXY)-N-([5-[(2-CHLOROBENZYL)SULFANYL]-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-4-YL]METHYLENE)AMINE1H-Pyrazole-4-carboxaldehyde, 5-[[(2-chlorophenyl)methyl]thio]-1-methyl-3-(trifluoromethyl)-, O-benzoyloxime(E)-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylidene]amino benzoate
데이터베이스 식별자
- CAS
321553-55-3
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 81.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 604
물리화학적 성질
- 끓는 점
- 544.2 · 544.2±60.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.94 · -2.94±0.10(Predicted)
관련 반응
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