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2-methoxy-5-{1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine

ChemBase ID: 341657
Molecular Formular: C16H13N5O
Molecular Mass: 291.30732
Monoisotopic Mass: 291.11201006
SMILES and InChIs

SMILES:
c12nc([nH]c1cnn2c1ccccc1)c1cnc(cc1)OC
Canonical SMILES:
COc1ccc(cn1)c1[nH]c2c(n1)n(nc2)c1ccccc1
InChI:
InChI=1S/C16H13N5O/c1-22-14-8-7-11(9-17-14)15-19-13-10-18-21(16(13)20-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)
InChIKey:
VKXFYHPLDHLSNL-UHFFFAOYSA-N

Cite this record

CBID:341657 http://www.chembase.cn/molecule-341657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-{1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
IUPAC Traditional name
2-methoxy-5-{1-phenyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
Synonyms
5-(6-methoxy-3-pyridinyl)-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14049917 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 3.85 
LOG S -4.61  Polar Surface Area 68.62 Å2
Lipinski's Rule of Five true  Acid pKa 9.034253 
H Acceptors H Donor
LogD (pH = 5.5) 2.5885077  LogD (pH = 7.4) 2.5913384 
Log P 2.6002195  Molar Refractivity 93.2537 cm3
Polarizability 32.964016 Å3 Polar Surface Area 68.62 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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