기본 정보
- CAS
439120-61-3- 표준 SMILES
Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3ccc([N+](=O)[O-])c(CS(=O)(=O)c4ccc(Cl)cc4)c3)n2n1- InChIKey
FXPLBQKMGOOLTG-UHFFFAOYSA-N- 분자식
- C29H22ClN5O4S2
- 평균 분자량
- 604.1 g/mol
이름 및 식별자
- 우선 이름
- 7-[3-[(4-Chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine
- IUPAC
- 7-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine
- 영어명
- 4-Chlorophenyl 5-(2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]pyrazolo[1,5-a]pyrimidin-7-yl)-2-nitrobenzyl sulfone
- 분자식
- C29H22ClN5O4S2
- 분자량
- 604.1
이름 및 동의어
439120-61-31-[2-(7-{3-[(4-chlorobenzenesulfonyl)methyl]-4-nitrophenyl}pyrazolo[1,5-a]pyrimidin-2-yl)thiophen-3-yl]-2,5-dimethyl-1H-pyrrole7-(3-{[(4-chlorophenyl)sulfonyl]methyl}-4-nitrophenyl)-2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]pyrazolo[1,5-a]pyrimidine7-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidineOprea1_830575AKOS0051044269R-00244-Chlorophenyl 5-(2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]pyrazolo[1,5-a]pyrimidin-7-yl)-2-nitrobenzyl sulfone7-(3-([(4-CHLOROPHENYL)SULFONYL]METHYL)-4-NITROPHENYL)-2-[3-(2,5-DIMETHYL-1H-PYRROL-1-YL)-2-THIENYL]PYRAZOLO[1,5-A]PYRIMIDINEPyrazolo[1,5-a]pyrimidine, 7-[3-[[(4-chlorophenyl)sulfonyl]methyl]-4-nitrophenyl]-2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-
데이터베이스 식별자
- CAS
439120-61-3
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 152 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,030
물리화학적 성질
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.91 · -1.91±0.40(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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