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

ChemBase ID: 510046
Molecular Formular: C14H24N4
Molecular Mass: 248.36716
Monoisotopic Mass: 248.20009679
SMILES and InChIs

SMILES:
c12n(ncc1[nH]c(n2)CC(C)(C)C)C(C(C)C)C
Canonical SMILES:
CC(C(n1ncc2c1nc([nH]2)CC(C)(C)C)C)C
InChI:
InChI=1S/C14H24N4/c1-9(2)10(3)18-13-11(8-15-18)16-12(17-13)7-14(4,5)6/h8-10H,7H2,1-6H3,(H,16,17)
InChIKey:
SXOHCVPCQGHLKC-UHFFFAOYSA-N

Cite this record

CBID:510046 http://www.chembase.cn/molecule-510046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40462473 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 10.301508  H Acceptors
H Donor LogD (pH = 5.5) 3.0037081 
LogD (pH = 7.4) 3.210449  Log P 3.2144907 
Molar Refractivity 84.9293 cm3 Polarizability 29.047892 Å3
Polar Surface Area 46.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.31  LOG S -4.69 
Polar Surface Area 46.5 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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