4-[[3-[(4-Chlorophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
기본 정보
- CAS
956203-99-9- 표준 SMILES
Cc1[nH][nH]c(=O)c1C(c1cccc(OCc2ccc(Cl)cc2)c1)c1c(C)[nH][nH]c1=O- InChIKey
XOHZLXCKDOICNT-UHFFFAOYSA-N- 분자식
- C22H21ClN4O3
- 평균 분자량
- 424.9 g/mol
이름 및 식별자
- 우선 이름
- 4-[[3-[(4-Chlorophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
- IUPAC
- 4-[[3-[(4-chlorophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
- 영어명
- 4-[{3-[(4-chlorobenzyl)oxy]phenyl}(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
- 분자식
- C22H21ClN4O3
- 분자량
- 424.88
이름 및 동의어
4,4'-({3-[(4-chlorobenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)STK066301AKOS003953741NCGC00301990-014-[[3-[(4-chlorophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-oneAB01300174-01AH-487/416579184,4'-({3-[(4-chlorobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)4-[{3-[(4-chlorobenzyl)oxy]phenyl}(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol3H-Pyrazol-3-one, 4,4'-[[3-[(4-chlorophenyl)methoxy]phenyl]methylene]bis[1,2-dihydro-5-methyl-
데이터베이스 식별자
- CAS
956203-99-9
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 91.5 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 717
물리화학적 성질
- 밀도
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.26 · 8.26±0.70(Predicted)
관련 반응
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