N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
기본 정보
- CAS
933786-58-4- 표준 SMILES
O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1- InChIKey
YMUYGRBBEDYUOP-UHFFFAOYSA-N- 분자식
- C22H17Cl2FN4O2
- 평균 분자량
- 459.3 g/mol
- 단동위원소 질량
- 458.0712593
개요
structure in first source
이름 및 식별자
- 우선 이름
- N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
- IUPAC
- N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
- 영어명
- CAY10561
- 분자식
- C22H17Cl2FN4O2
- 분자량
- 459.3
이름 및 동의어
N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamideN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamideCFHCPPC cpdRefChem:161421933786-58-4CAY10561N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamideERK2-IN-4N-[1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl]-3-[4-(3-chlorophenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3H-pyrrole-5-carboxamideC22H17Cl2FN4O2CHEMBL220054orb1693543
이름 더 보기
CAY-10561,CAY10561CAY10561 ExclusivePPI-GIT1/β-Pix PPI-IN-1YMUYGRBBEDYUOP-UHFFFAOYSA-NPYRAZOLYLPYRROLE ERK INHIBITOR1H-Pyrrole-2-carboxamide, N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-
SCHEMBL2729714SCHEMBL27256339BDBM15644DTXSID20737407353252-23-0MFCD10567088AKOS040755404SDCCGSBI-0654284.P001
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 93.8 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 618
물리화학적 성질
- 끓는 점
- 733.2 · 733.2±60.0 °C(Predicted)
- 밀도
- 1.463 · 1.463±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 2.5 mg/ml; · DMF: 2.5 mg/ml; DMSO: 1.5 mg/ml; Ethanol: 5 mg/ml; Ethanol:PBS (pH 7.2) (1:1): 0.5 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 12.89 · 12.89±0.50(Predicted)
관련 반응
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