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1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-N,N-dimethylazepan-4-amine

ChemBase ID: 420126
Molecular Formular: C13H20F2N4O
Molecular Mass: 286.3209064
Monoisotopic Mass: 286.16051772
SMILES and InChIs

SMILES:
c1(n(ncc1)C(F)F)C(=O)N1CCC(N(C)C)CCC1
Canonical SMILES:
CN(C1CCCN(CC1)C(=O)c1ccnn1C(F)F)C
InChI:
InChI=1S/C13H20F2N4O/c1-17(2)10-4-3-8-18(9-6-10)12(20)11-5-7-16-19(11)13(14)15/h5,7,10,13H,3-4,6,8-9H2,1-2H3
InChIKey:
ZWFZXMVRAZEWQM-UHFFFAOYSA-N

Cite this record

CBID:420126 http://www.chembase.cn/molecule-420126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-N,N-dimethylazepan-4-amine
IUPAC Traditional name
1-[2-(difluoromethyl)pyrazole-3-carbonyl]-N,N-dimethylazepan-4-amine
Synonyms
1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-N,N-dimethyl-4-azepanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.346748  LogD (pH = 7.4) -1.2748449 
Log P 1.0900265  Molar Refractivity 83.8153 cm3
Polarizability 26.886755 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.71  LOG S -1.99 
Polar Surface Area 41.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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