기본 정보
- CAS
489407-95-6- 표준 SMILES
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC(C)C2- InChIKey
DPOAXDFPWPJHPS-UHFFFAOYSA-N- 분자식
- C20H24F3N3O3S
- 평균 분자량
- 443.5 g/mol
- 단동위원소 질량
- 443.1490473
이름 및 식별자
- 우선 이름
- Propan-2-yl 6-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- propan-2-yl 6-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 영어명
- isopropyl 6-methyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 분자식
- C20H24F3N3O3S
- 분자량
- 443.48
이름 및 동의어
propan-2-yl 6-methyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSTL396961AKOS003986572propan-2-yl 6-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateST027261AK-968/12265073isopropyl 6-methyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylatemethylethyl 6-methyl-2-{2-[5-methyl-3-(trifluoromethyl)pyrazolyl]acetylamino}- 4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]amino]-, 1-methylethyl ester
데이터베이스 식별자
- CAS
489407-95-6- PubChem CID
- 3459255
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 649
물리화학적 성질
- 끓는 점
- 589.8 · 589.8±50.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.23 · 11.23±0.40(Predicted)
화학 및 산업
공급사1 곳
SPECS[email protected]
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