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

ChemBase ID: 470410
Molecular Formular: C12H14N4S
Molecular Mass: 246.33136
Monoisotopic Mass: 246.09391747
SMILES and InChIs

SMILES:
c12nc([nH]c1cnn2CC(C)C)c1sccc1
Canonical SMILES:
CC(Cn1ncc2c1nc([nH]2)c1cccs1)C
InChI:
InChI=1S/C12H14N4S/c1-8(2)7-16-12-9(6-13-16)14-11(15-12)10-4-3-5-17-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKey:
AGAMBICZMJZUFN-UHFFFAOYSA-N

Cite this record

CBID:470410 http://www.chembase.cn/molecule-470410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methylpropyl)-5-(thiophen-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
IUPAC Traditional name
1-(2-methylpropyl)-5-(thiophen-2-yl)-4H-pyrazolo[3,4-d]imidazole
Synonyms
1-isobutyl-5-(2-thienyl)-1,4-dihydroimidazo[4,5-c]pyrazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33949461 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 8.563788  H Acceptors
H Donor LogD (pH = 5.5) 2.7371576 
LogD (pH = 7.4) 2.7193341  Log P 2.7445984 
Molar Refractivity 89.8097 cm3 Polarizability 27.005745 Å3
Polar Surface Area 46.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.86  LOG S -4.29 
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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