기본 정보
- CAS
333762-78-0- 표준 SMILES
CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCC(C(C)(C)C)C2- InChIKey
KADCQHQKCDLCRS-UHFFFAOYSA-N- 분자식
- C27H27F3N4O4S
- 평균 분자량
- 560.6 g/mol
- 단동위원소 질량
- 560.17051102
이름 및 식별자
- 우선 이름
- Ethyl 6-tert-butyl-2-({[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 6-tert-butyl-2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 영어명
- ethyl 6-tert-butyl-2-({[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 분자식
- C27H27F3N4O4S
- 분자량
- 560.59
이름 및 동의어
ethyl 6-tert-butyl-2-({[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 6-tert-butyl-2-({[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 6-tert-butyl-2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSTL057254AKOS002077292AKOS021600170AK-968/12269207SR-01000550948SR-01000550948-1ethyl 6-(tert-butyl)-2-(5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 6-(1,1-dimethylethyl)-2-[[[5-(2-furanyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl]amino]-4,5,6,7-tetrahydro-, ethyl ester
데이터베이스 식별자
- CAS
333762-78-0
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 918
물리화학적 성질
- 밀도
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.35 · 6.35±0.40(Predicted)
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