기본 정보
- CAS
478066-91-0- 표준 SMILES
O=C(NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccccc1)c1ccc(F)cc1- InChIKey
CKQWFEFEWPSGMZ-UHFFFAOYSA-N- 분자식
- C30H24F2N4OS
- 평균 분자량
- 526.6 g/mol
- 단동위원소 질량
- 526.1638889
이름 및 식별자
- 우선 이름
- 4-fluoro-N-(1-{5-[(4-fluorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)benzenecarboxamide
- IUPAC
- 4-fluoro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
- 영어명
- 4-FLUORO-N-(1-(5-[(4-FLUOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)-2-PHENYLETHYL)BENZENECARBOXAMIDE
- 분자식
- C30H24F2N4OS
- 분자량
- 526.6
이름 및 동의어
478066-91-04-fluoro-N-(1-{5-[(4-fluorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)benzenecarboxamide4-fluoro-N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]benzamide4-fluoro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamideAKOS0051008977M-557S4-Fluoro-N-(1-(5-((4-fluorobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl)benzamideBenzamide, 4-fluoro-N-[1-[5-[[(4-fluorophenyl)methyl]thio]-4-phenyl-4H-1,2,4-triazol-3-yl]-2-phenylethyl]-4-FLUORO-N-(1-(5-[(4-FLUOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)-2-PHENYLETHYL)BENZENECARBOXAMIDE
데이터베이스 식별자
- CAS
478066-91-0- PubChem CID
- 4317097
물성
구조 계산 물성
- XLogP
- 6.4
- 극성 표면적
- 85.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 719
물리화학적 성질
- 밀도
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.86 · 12.86±0.46(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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