기본 정보
- CAS
318289-22-4- 표준 SMILES
Cc1ccccc1C(=O)OCc1c(-c2ccccc2)nn(C)c1S(=O)(=O)c1ccc(Br)cc1- InChIKey
OWRCHKPDXPELJB-UHFFFAOYSA-N- 분자식
- C25H21BrN2O4S
- 평균 분자량
- 525.4 g/mol
- 단동위원소 질량
- 524.04054
이름 및 식별자
- 우선 이름
- {5-[(4-bromophenyl)sulfonyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methyl 2-methylbenzenecarboxylate
- IUPAC
- [5-(4-bromophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 2-methylbenzoate
- 영어명
- (5-[(4-BROMOPHENYL)SULFONYL]-1-METHYL-3-PHENYL-1H-PYRAZOL-4-YL)METHYL 2-METHYLBENZENECARBOXYLATE
- 분자식
- C25H21BrN2O4S
- 분자량
- 525.41
이름 및 동의어
318289-22-4{5-[(4-bromophenyl)sulfonyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methyl 2-methylbenzenecarboxylate[5-(4-bromobenzenesulfonyl)-1-methyl-3-phenyl-1H-pyrazol-4-yl]methyl 2-methylbenzoate[5-(4-bromophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 2-methylbenzoateAKOS0050949005K-317S(5-((4-Bromophenyl)sulfonyl)-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 2-methylbenzoate[5-(4-bromobenzenesulfonyl)-1-methyl-3-phenyl-1H-pyrazol-4-yl]methyl2-methylbenzoate(5-[(4-BROMOPHENYL)SULFONYL]-1-METHYL-3-PHENYL-1H-PYRAZOL-4-YL)METHYL 2-METHYLBENZENECARBOXYLATEBenzoic acid, 2-methyl-, [5-[(4-bromophenyl)sulfonyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl]methyl ester
데이터베이스 식별자
- CAS
318289-22-4- PubChem CID
- 5105905
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 86.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 759
물리화학적 성질
- 끓는 점
- 691.6 · 691.6±55.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.53 · -2.53±0.10(Predicted)
화학 및 산업
공급사3 곳
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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