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1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine

ChemBase ID: 322220
Molecular Formular: C19H23FN4O
Molecular Mass: 342.4105232
Monoisotopic Mass: 342.1855896
SMILES and InChIs

SMILES:
c1(c([nH]nc1)C1CCN(C(=O)C2(N)CCC2)CC1)c1cc(F)ccc1
Canonical SMILES:
Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(N)CCC1
InChI:
InChI=1S/C19H23FN4O/c20-15-4-1-3-14(11-15)16-12-22-23-17(16)13-5-9-24(10-6-13)18(25)19(21)7-2-8-19/h1,3-4,11-13H,2,5-10,21H2,(H,22,23)
InChIKey:
PLZVANRHSOTDDH-UHFFFAOYSA-N

Cite this record

CBID:322220 http://www.chembase.cn/molecule-322220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine
IUPAC Traditional name
1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclobutan-1-amine
Synonyms
1-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclobutanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 2.02 
LOG S -3.42  Polar Surface Area 75.01 Å2
Lipinski's Rule of Five true  Acid pKa 13.982629 
H Acceptors H Donor
LogD (pH = 5.5) -0.88041973  LogD (pH = 7.4) 0.70460624 
Log P 1.8385623  Molar Refractivity 95.2511 cm3
Polarizability 37.425255 Å3 Polar Surface Area 75.01 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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