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1-methyl-5-(naphthalen-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

ChemBase ID: 340278
Molecular Formular: C15H12N4
Molecular Mass: 248.28258
Monoisotopic Mass: 248.1061964
SMILES and InChIs

SMILES:
c12nc([nH]c1cnn2C)c1cc2c(cc1)cccc2
Canonical SMILES:
Cn1ncc2c1nc([nH]2)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C15H12N4/c1-19-15-13(9-16-19)17-14(18-15)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,17,18)
InChIKey:
NUMVLWKXLXHYQT-UHFFFAOYSA-N

Cite this record

CBID:340278 http://www.chembase.cn/molecule-340278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-(naphthalen-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
IUPAC Traditional name
1-methyl-5-(naphthalen-2-yl)-4H-pyrazolo[3,4-d]imidazole
Synonyms
1-methyl-5-(2-naphthyl)-1,4-dihydroimidazo[4,5-c]pyrazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13850522 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.310775  H Acceptors
H Donor LogD (pH = 5.5) 2.6816683 
LogD (pH = 7.4) 2.7075708  Log P 2.7126238 
Molar Refractivity 95.6258 cm3 Polarizability 30.422028 Å3
Polar Surface Area 46.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.69  LOG S -5.28 
Polar Surface Area 46.5 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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