기본 정보
- CAS
380585-37-5- 표준 SMILES
O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc([N+](=O)[O-])cc1- InChIKey
KKQNHQAOBYZHFT-UHFFFAOYSA-N- 분자식
- C28H21ClN4O6
- 평균 분자량
- 544.9 g/mol
- 단동위원소 질량
- 544.1149621
이름 및 식별자
- 우선 이름
- 4-(3-(6-chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)-5-{4-nitrophenyl}-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid
- IUPAC
- 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
- 영어명
- 4-(3-(6-chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)-5-{4-nitrophenyl}-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid
- 분자식
- C28H21ClN4O6
- 분자량
- 544.94254
이름 및 동의어
CHEMBL24260864-(3-(6-chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)-5-{4-nitrophenyl}-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acidCBMicro_0013384-(3-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid4-[3-(6-chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid4-[3-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acidCCG-3656SMSF0010271BDBM50440091STK534389AKOS005466211CB02721
이름 더 보기
1H-Pyrazole-1-butanoic acid, 3-(6-chloro-1,2-dihydro-2-oxo-4-phenyl-3-quinolinyl)-4,5-dihydro-5-(4-nitrophenyl)-γ-oxo-
BIM-0001400.P001AF-399/152840944-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,060
물리화학적 성질
- 밀도
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.84 · 4.84±0.17(Predicted)
화학 및 산업
공급사3 곳
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