기본 정보
- CAS
340692-06-0- 표준 SMILES
Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)C(c3cccc([N+](=O)[O-])c3)C2)c1- InChIKey
UFVIHOHSUQULRF-UHFFFAOYSA-N- 분자식
- C31H31N5O4S2
- 평균 분자량
- 601.7 g/mol
- 단동위원소 질량
- 601.18174683
이름 및 식별자
- 우선 이름
- 2-[5-(2,5-Dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
- IUPAC
- 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
- 영어명
- 1-({4-[2-(3-(2,5-dimethylphenyl)-5-{3-nitrophenyl}-4,5-dihydro-1H-pyrazol-1-yl)-1,3-thiazol-4-yl]phenyl}sulfonyl)piperidine
- 분자식
- C31H31N5O4S2
- 분자량
- 601.74
이름 및 동의어
2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole1-({4-[2-(3-(2,5-dimethylphenyl)-5-{3-nitrophenyl}-4,5-dihydro-1H-pyrazol-1-yl)-1,3-thiazol-4-yl]phenyl}sulfonyl)piperidine1-[(4-{2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenyl)sulfonyl]piperidineSTK672610AKOS001704486AKOS022014285AG-205/365900151-(4-{2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}benzene-1-sulfonyl)piperidine--hydrogen bromide (1/1)2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-[4-(piperidinosulfonyl)phenyl]-1,3-thiazole340692-06-0Piperidine, 1-[[4-[2-[3-(2,5-dimethylphenyl)-4,5-dihydro-5-(3-nitrophenyl)-1H-pyrazol-1-yl]-4-thiazolyl]phenyl]sulfonyl]-
데이터베이스 식별자
- CAS
340692-06-0- PubChem CID
- 2852547
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 148 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,080
물리화학적 성질
- 끓는 점
- 774.2 · 774.2±70.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.16 · 3.16±0.10(Predicted)
화학 및 산업
공급사1 곳
SPECS[email protected]
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