Ethyl[(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetate

HCID 86644030

기본 정보

표준 SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OCC(=O)OCC)CC2)c2nc(C)nn12
InChIKey
COLITSQRNXUIFR-UHFFFAOYSA-N
분자식
C33H37N5O4
평균 분자량
567.7 g/mol
단동위원소 질량
567.28455468

이름 및 식별자

우선 이름
Ethyl[(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetate
IUPAC
ethyl 2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetate

이름 및 동의어

COLITSQRNXUIFR-MCZWQBSQSA-NCOLITSQRNXUIFR-UHFFFAOYSA-Nethyl [(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetateethyl [(trans-4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetateEthyl[(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetateethyl[(trans-4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetate

데이터베이스 식별자

PubChem CID
86644030

물성

구조 계산 물성

XLogP
6
극성 표면적
110 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
7
회전 가능 결합 수
11
무거운 원자 수
42

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16건

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