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5-(8-methoxy-2H-chromen-3-yl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

ChemBase ID: 410230
Molecular Formular: C19H16N4O2S
Molecular Mass: 364.42094
Monoisotopic Mass: 364.09939677
SMILES and InChIs

SMILES:
c12nc(C3=Cc4c(OC3)c(OC)ccc4)[nH]c1cnn2Cc1sccc1
Canonical SMILES:
COc1cccc2c1OCC(=C2)c1[nH]c2c(n1)n(nc2)Cc1cccs1
InChI:
InChI=1S/C19H16N4O2S/c1-24-16-6-2-4-12-8-13(11-25-17(12)16)18-21-15-9-20-23(19(15)22-18)10-14-5-3-7-26-14/h2-9H,10-11H2,1H3,(H,21,22)
InChIKey:
QYBXPNOSQQXXQE-UHFFFAOYSA-N

Cite this record

CBID:410230 http://www.chembase.cn/molecule-410230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(8-methoxy-2H-chromen-3-yl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
IUPAC Traditional name
5-(8-methoxy-2H-chromen-3-yl)-1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazole
Synonyms
5-(8-methoxy-2H-chromen-3-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24370017 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.077336  H Acceptors
H Donor LogD (pH = 5.5) 3.2548409 
LogD (pH = 7.4) 3.2667987  Log P 3.2749753 
Molar Refractivity 111.2303 cm3 Polarizability 38.287178 Å3
Polar Surface Area 64.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.99  LOG S -5.26 
Polar Surface Area 64.96 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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