5,5''-Dihydroxy-3,3'',5'-trimethyl-1,1'',2'-triphenyl-1H,1''H-[4,4':4',4''-terpyrazol]-3'(2'H)-one
基本情報
- CAS
68195-63-1- 標準SMILES
CC1=NN(c2ccccc2)C(=O)C1(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O- InChIKey
NJMSAXXLZUMLAT-UHFFFAOYSA-N- 分子式
- C30H26N6O3
- 平均分子量
- 518.6 g/mol
- 単同位体質量
- 518.20663871
名称と識別子
- 優先名称
- 5,5''-Dihydroxy-3,3'',5'-trimethyl-1,1'',2'-triphenyl-1H,1''H-[4,4':4',4''-terpyrazol]-3'(2'H)-one
- IUPAC
- 5-methyl-4,4-bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenylpyrazol-3-one
- 英語名
- Edaravone
- 分子式
- C30H26N6O3
- 分子量
- 518.57
名称と別名
124009-63-85,5''-Dihydroxy-3,3'',5'-trimethyl-1,1'',2'-triphenyl-1H,1''H-[4,4':4',4''-terpyrazol]-3'(2'H)-oneMFCD280165425-methyl-4,4-bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenylpyrazol-3-one2,4-Dihydro-4,4-bis(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-methyl-2-phenyl-3H-pyrazol-3-one3h-pyrazol-3-one,2,4-dihydro-4,4-bis(5-hydroxy-3-methyl-1-phenyl-1h-pyrazol-4-yl)-5-methyl-2-phenyl-3H-Pyrazol-3-one, 2,4-dihydro-4,4-bis(5-hydroxy-3-Methyl- 1-phenyl-1H-pyrazol-4-yl)-5-Methyl-2-phenyQD3GWF6HFZEdaravone Trimer ImpuritySCHEMBL310478983H-Pyrazol-3-one, 2,4-dihydro-4,4-bis(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-methyl-2-phenyl-AC-30012
名称をさらに表示
3,3'',5'-trimethyl-1,1'',2'-triphenyl4,4-Bis-(3-methyl-phenyl-pyrazolin-5-on-4-yl)-3-methyl-1-phenyl-pyrazolin-5-on5-methyl-4,4-bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one5,5',5''-Trimethyl-2,2',2''-triphenyl-[4,4':4',4''-ter-4H-pyrazole]-3,3',3''(2H,2'H,2''H)-trione3,3'',5'-trimethyl-1,1'',2'-triphenyl- 1H,1''H-[4,4':4',4''-terpyrazole]- 3',5,5''(2'H,4H,4''H)-trione
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 97.4 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 5
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 1,080
物理化学的性質
- 融点
- 200 °C · 200 °C (decomp)(Solv: ethanol (64-17-5))
- 沸点
- 770.6 · 770.6±60.0 °C(Predicted)
- 比重(密度)
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 溶解性
- DMSO (Slightly), Methanol (Slightly)
- 外見
- Solid
- 酸解離定数(Pka)
- 2.15 · 2.15±0.70(Predicted)
- 色
- White to Off-White
化学と産業
応用分野
使用Edaravone Trimer is an impurity of Edaravone ( ). Edaravone is an intravenous medication used to help with recovery following a stroke and to treat amyotrophic lateral sclerosis.
上流・下流製品情報
下流製品
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