기본 정보
- CAS
1141080-15-0- 표준 SMILES
C[C@]1(Cc2cncnc2)C(=O)N(c2ncn[nH]2)c2ccc(-c3ccc(F)c(Cl)c3)cc21- InChIKey
OABSWPUPIHULMQ-JOCHJYFZSA-N- 분자식
- C22H16ClFN6O
- 평균 분자량
- 434.9 g/mol
- 단동위원소 질량
- 434.105815
이름 및 식별자
- 우선 이름
- Trox-1
- IUPAC
- (3R)-5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-one
- 영어명
- 5-(3-Chloro-4-fluorophenyl)-3-Methyl-3-(pyriMidin-5-ylMethyl)-1-(1H-1,2,4-triazol-3-yl)indolin-2-one
- 분자식
- C22H16ClFN6O
- 분자량
- 434.85
이름 및 동의어
TROX-1GWS86V23Q82H-Indol-2-one, 5-(3-chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-5-yl)-(3R)-5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-oneRefChem:1922801141080-15-01309601-26-0UNII-GWS86V23Q8(3R)-5-(3-Chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-1,3-dihydro-2H-indol-2-one2H-Indol-2-one, 5-(3-chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-5-yl)-, (3R)-GTPL7766orb1702711
이름 더 보기
5-(3-Chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)indolin5-(3-Chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)indolin-2-5-(3-Chloro-4-fluorophenyl)-3-Methyl-3-(pyriMidin-5-ylMethyl)-1-(1H-1,2,4-triazol-3-yl)indolin-2-one5-(3-chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-5-yl)-2H-Indol-2-one
DTXSID601336589GLXC-06167AKOS040746426HY-120751T24902(3R)-5-(3-Chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-5-yl)-2H-indol-2-one
데이터베이스 식별자
- CAS
1141080-15-0、1309601-26-0- PubChem CID
- 57466939
- DTXSID
DTXSID601336589- UNII
- GWS86V23Q8
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 87.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 666
물리화학적 성질
- 끓는 점
- 659.2 · 659.2±65.0 °C(Predicted)
- 밀도
- 1.451 · 1.451±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 9.33 · 9.33±0.20(Predicted)
화학 및 산업
응용 분야
용도5-(3-Chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)indolin-2-one is an oxindoline derivative that acts as a calcium channel blocker.
공급사5 곳
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