ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate

HCID 22240488CAS 503614-91-3

기본 정보

표준 SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O
InChIKey: PULNLYVCJSOXKS-UHFFFAOYSA-N
분자식: C27H28N4O5
평균 분자량: 488.5 g/mol
단동위원소 질량: 488.20597

이름 및 식별자

우선 이름: ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate
IUPAC: ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
영어명: 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester
분자식: C27H28N4O5
분자량: 488.54

이름 및 동의어

ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylateEC 700-890-7Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-C)pyridine-3-carboxylateethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylateEthyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylateEthyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-c)pyridine-3-carboxylateRefChem:593254700-890-7503614-91-31-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl esterApixaban Impurity 9APIXABAN V

이름 더 보기

Apixaban Ester ImpurityApixaban Ethyl ester Impurity1H-Pyrazolo[3,4-c]pyridine-3-carboxylicacid,4,5,6,7-tetrahydro-1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-,ethylesterApixaban N-1TECO-008Apixaban-3

FaX-IN-1ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylateMFCD18072444Apixaban Ethyl EsterC27H28N4O5Apixaban Impurity Bms-589154Ethyl1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylatePULNLYVCJSOXKS-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 503614-91-3
PubChem CID: 22240488
DTXSID: DTXSID50623728
UNII: Q9LMP4ZJ6N
EC Number: 700-890-7

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 94 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 7
무거운 원자 수: 36
형식 전하: 0
복잡도: 808

물리화학적 성질

녹는점: 175 · 175 - 180°C
끓는 점: 758.7 · 758.7±60.0 °C(Predicted)
밀도: 1.34 · 1.34
증기압: 0.001 Pa · 0.001Pa at 25℃
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 0.78 · 0.78±0.20(Predicted)
물리적 상태: 고체
색상: 흰색에서 옅은 베이지까지
InChI: InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3
InChIKey: PULNLYVCJSOXKS-UHFFFAOYSA-N
SMILES: C1(=O)N(C2=CC=C(N3CCCCC3=O)C=C2)CCC2C(C(OCC)=O)=NN(C3=CC=C(OC)C=C3)C1=2
LogP: 172 at · 172 at 22.8℃