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1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(3-methoxyphenoxy)ethan-1-one

ChemBase ID: 370730
Molecular Formular: C21H20FN3O3
Molecular Mass: 381.4002032
Monoisotopic Mass: 381.14886974
SMILES and InChIs

SMILES:
c12c(CN(C2)C(=O)COc2cc(OC)ccc2)cnn1Cc1ccc(F)cc1
Canonical SMILES:
COc1cccc(c1)OCC(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
InChI:
InChI=1S/C21H20FN3O3/c1-27-18-3-2-4-19(9-18)28-14-21(26)24-12-16-10-23-25(20(16)13-24)11-15-5-7-17(22)8-6-15/h2-10H,11-14H2,1H3
InChIKey:
CRDJXCPDWJLLBW-UHFFFAOYSA-N

Cite this record

CBID:370730 http://www.chembase.cn/molecule-370730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(3-methoxyphenoxy)ethan-1-one
IUPAC Traditional name
1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(3-methoxyphenoxy)ethanone
Synonyms
1-(4-fluorobenzyl)-5-[(3-methoxyphenoxy)acetyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.485651  H Acceptors
H Donor LogD (pH = 5.5) 2.4669843 
LogD (pH = 7.4) 2.4670322  Log P 2.4670327 
Molar Refractivity 113.4617 cm3 Polarizability 38.805115 Å3
Polar Surface Area 56.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.99  LOG S -3.68 
Polar Surface Area 56.59 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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