6-amino-4-[3-({3-nitro-1H-1,2,4-triazol-1-yl}methyl)-4-methoxyphenyl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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기본 정보
- CAS
443917-57-5- 표준 SMILES
COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1Cn1cnc([N+](=O)[O-])n1- InChIKey
ZCIJYZWIMAQWQX-UHFFFAOYSA-N- 분자식
- C18H16N8O4
- 평균 분자량
- 408.4 g/mol
- 단동위원소 질량
- 408.12945102
이름 및 식별자
- 우선 이름
- 6-amino-4-[3-({3-nitro-1H-1,2,4-triazol-1-yl}methyl)-4-methoxyphenyl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
- IUPAC
- 6-amino-4-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
- 영어명
- 6-amino-4-[3-({3-nitro-1H-1,2,4-triazol-1-yl}methyl)-4-methoxyphenyl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
- 분자식
- C18H16N8O4
- 분자량
- 408.37
이름 및 동의어
ZINC053587676-amino-4-[3-({3-nitro-1H-1,2,4-triazol-1-yl}methyl)-4-methoxyphenyl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrileMFCD02631373STK027290AKOS0053804906-amino-4-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrileZINC000005358767ZINC000005358771AP-964/40915317N#CC1=C(N)Oc2c(C1c1ccc(c(c1)Cn1cnc(n1)(N+)(=O)(O))OC)c(C)n(nH)2CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC)CN4C=NC(=N4)(N+)(=O)(O)(4R)6AMINO4(4METHOXY3((3NITRO1H124TRIAZOL1YL)METHYL)PHENYL)3METHYL24DIHYDROPYRANO(23C)PYRAZOLE5CARBONITRILE
이름 더 보기
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-4-[4-methoxy-3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl]-3-methyl-
(4S)6AMINO4(4METHOXY3((3NITRO1H124TRIAZOL1YL)METHYL)PHENYL)3METHYL24DIHYDROPYRANO(23C)PYRAZOLE5CARBONITRILE6-amino-4-(4-methoxy-3-((3-nitro-1H-1,2,4-triazol-1-yl)methyl)phenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile6AMINO4(3((3NITRO1H124TRIAZOL1YL)METHYL)4METHOXYPHENYL)3METHYL14DIHYDROPYRANO(23C)PYRAZOLE5CARBONITRILE6AMINO4(4METHOXY3((3NITRO124TRIAZOL1YL)METHYL)PHENYL)3METHYL24DIHYDROPYRANO(23C)PYRAZOLE5CARBONITRILE6AMINO4(4METHOXY3((3NITRO1H124TRIAZOL1YL)METHYL)PHENYL)3METHYL14DIHYDROPYRANO(23C)PYRAZOLE5CARBONITRILE6AMINO4(4METHOXY3((3NITRO1H124TRIAZOL1YL)METHYL)PHENYL)3METHYL24DIHYDROPYRANO(23C)PYRAZOLE5CARBONITRILE
물성
구조 계산 물성보충 중
- XLogP
- 2.1
- 극성 표면적
- 173 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 748
물리화학적 성질
- 끓는 점
- 785.3 · 785.3±70.0 °C(Predicted)
- 밀도
- 1 · 1+-.0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.61 · 11.61±0.70(Predicted)
관련 반응
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