N-Butyl-4-chloro-N-(3,4-dichlorobenzyl)-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(8-(2-morpholinoethoxy)naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide

HCID 86718910
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기본 정보

표준 SMILES
CCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey
ZMRWBGKVEDVSJF-LHEWISCISA-N
분자식
C50H51Cl3N6O8S
평균 분자량
1,002.4 g/mol
단동위원소 질량
1,000.255467

이름 및 식별자

우선 이름
N-Butyl-4-chloro-N-(3,4-dichlorobenzyl)-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(8-(2-morpholinoethoxy)naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide
IUPAC
N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide

이름 및 동의어

SCHEMBL14061128ZMRWBGKVEDVSJF-LHEWISCISA-NN-Butyl-4-chloro-N-(3,4-dichlorobenzyl)-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(8-(2-morpholinoethoxy)naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide

데이터베이스 식별자

PubChem CID
86718910

물성

구조 계산 물성

XLogP
8.4
극성 표면적
172 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
10
회전 가능 결합 수
16
무거운 원자 수
68

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