기본 정보
- CAS
340166-09-8- 표준 SMILES
CCCCCOc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1- InChIKey
UATPLBTXNAFDAL-UHFFFAOYSA-N- 분자식
- C24H33N9O3
- 평균 분자량
- 495.6 g/mol
이름 및 식별자
- 우선 이름
- 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(4-pentoxyphenyl)methylideneamino]triazole-4-carboxamide
- IUPAC
- 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(4-pentoxyphenyl)methylideneamino]triazole-4-carboxamide
- 영어명
- 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-N'-[4-(pentyloxy)benzylidene]-1H-1,2,3-triazole-4-carbohydrazide
- 분자식
- C24H33N9O3
- 분자량
- 495.58
이름 및 동의어
MLS000948220SMR000620631ChemDiv1_025400BDBM70003cid_3340987HMS2266D031-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(4-pentoxyphenyl)methylideneamino]triazole-4-carboxamide1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-N-[(4-pentoxyphenyl)methylideneamino]-4-triazolecarboxamide1-(4-aminofurazan-3-yl)-N-[(4-amoxybenzylidene)amino]-5-(azepan-1-ylmethyl)triazole-4-carboxamide1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(4-pentoxyphenyl)methylideneamino]-1,2,3-triazole-4-carboxamide1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-N'-[4-(pentyloxy)benzylidene]-1H-1,2,3-triazole-4-carbohydrazide1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(hexahydro-1H-azepin-1-yl)methyl]-, 2-[[4-(pentyloxy)phenyl]methylene]hydrazide
데이터베이스 식별자
- CAS
340166-09-8
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 150 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 684
물리화학적 성질
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.59 · 10.59±0.46(Predicted)
화학 및 산업
공급사1 곳
SPECS[email protected]
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