1-{(S)-3-[3-(4-chloro-3-methyl-phenoxy)-azetidin-1-yl]-1-hydroxymethyl-propyl}-3-(5-ethyl-2-methyl-2H-pyrazol-3-yl)-urea
기본 정보
- 표준 SMILES
CCc1cc(NC(=O)N[C@H](CO)CCN2CC(Oc3ccc(Cl)c(C)c3)C2)n(C)n1- InChIKey
JIQBYZABAMAZEQ-INIZCTEOSA-N- 분자식
- C21H30ClN5O3
- 평균 분자량
- 435.9 g/mol
이름 및 식별자
- 우선 이름
- 1-{(S)-3-[3-(4-chloro-3-methyl-phenoxy)-azetidin-1-yl]-1-hydroxymethyl-propyl}-3-(5-ethyl-2-methyl-2H-pyrazol-3-yl)-urea
- IUPAC
- 1-[(2S)-4-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
이름 및 동의어
SCHEMBL6665547JIQBYZABAMAZEQ-INIZCTEOSA-N1-{(S)-3-[3-(4-chloro-3-methyl-phenoxy)-azetidin-1-yl]-1-hydroxymethyl-propyl}-3-(5-ethyl-2 methyl-2H-pyrazol-3-yl)-urea1-{(S)-3-[3-(4-chloro-3-methyl-phenoxy)-azetidin-1-yl]-1-hydroxymethyl-propyl}-3-(5-ethyl-2-methyl-2H-pyrazol-3-yl)-urea
데이터베이스 식별자
- PubChem CID
- 69857713
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 91.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 551
관련 반응
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