기본 정보
- CAS
401632-35-7- 표준 SMILES
CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)sc2c1CCC(C)C2- InChIKey
GZSIDJIFVASABU-UHFFFAOYSA-N- 분자식
- C26H26BrF3N4O3S
- 평균 분자량
- 611.5 g/mol
- 단동위원소 질량
- 610.08611
이름 및 식별자
- 우선 이름
- Ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 영어명
- ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 분자식
- C26H26BrF3N4O3S
- 분자량
- 611.47
이름 및 동의어
ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-{[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/15517024STK536293ZINC08455896AKOS003264469ethyl 2-(5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 2-[[[5-(4-bromophenyl)-4,5,6,7-tetrahydro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 7.3
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 877
물리화학적 성질
- 끓는 점
- 659.1 · 659.1±55.0 °C(Predicted)
- 밀도
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.28 · 12.28±0.40(Predicted)
화학 및 산업
공급사2 곳
PHARMEKS Ltd.[email protected]
SPECS[email protected]
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