기본 정보
- CAS
315692-02-5- 표준 SMILES
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)c1- InChIKey
DVLKJFKJGDYGOD-UHFFFAOYSA-N- 분자식
- C29H26N4O5S
- 평균 분자량
- 542.6 g/mol
이름 및 식별자
- 우선 이름
- dimethyl 5-(2,5-dimethyl-3-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl}-1H-pyrrol-1-yl)isophthalate
- IUPAC
- dimethyl 5-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
- 영어명
- dimethyl 5-(2,5-dimethyl-3-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl}-1H-pyrrol-1-yl)isophthalate
- 분자식
- C29H26N4O5S
- 분자량
- 542.61
이름 및 동의어
dimethyl 5-(2,5-dimethyl-3-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl}-1H-pyrrol-1-yl)isophthalateChemDiv1_008626HMS611I02AKOS001022642dimethyl 5-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylateEU-0076143ST50051956AF-399/15128507SR-01000474081SR-01000474081-1Z202405691,3-DIMETHYL 5-{2,5-DIMETHYL-3-[2-({5-METHYL-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-YL}SULFANYL)ACETYL]-1H-PYRROL-1-YL}BENZENE-1,3-DICARBOXYLATE
이름 더 보기
1,3-Benzenedicarboxylic acid, 5-[2,5-dimethyl-3-[2-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl]-1H-pyrrol-1-yl]-, 1,3-dimethyl ester
dimethyl 5-(2,5-dimethyl-3-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl}-1H-pyrrol-1-yl)isophthalatemethyl 3-{2,5-dimethyl-3-[2-(5-methyl(10-hydro-1,2,4-triazolo[4,3-a]quinolinyl thio))acetyl]pyrrolyl}-5-(methoxycarbonyl)benzoate
데이터베이스 식별자
- CAS
315692-02-5
물성
구조 계산 물성
- XLogP
- 6
- 극성 표면적
- 130 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 898
물리화학적 성질
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.85 · 1.85±0.50(Predicted)
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