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1-benzyl-5-tert-butyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

ChemBase ID: 510156
Molecular Formular: C16H20N4
Molecular Mass: 268.3568
Monoisotopic Mass: 268.16879666
SMILES and InChIs

SMILES:
c12c([nH]c(n1)C(C)(C)C)c(nn2Cc1ccccc1)C
Canonical SMILES:
Cc1nn(c2c1[nH]c(n2)C(C)(C)C)Cc1ccccc1
InChI:
InChI=1S/C16H20N4/c1-11-13-14(18-15(17-13)16(2,3)4)20(19-11)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,18)
InChIKey:
DEYYJNWPYYNCTN-UHFFFAOYSA-N

Cite this record

CBID:510156 http://www.chembase.cn/molecule-510156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-tert-butyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
IUPAC Traditional name
1-benzyl-5-tert-butyl-3-methyl-4H-pyrazolo[3,4-d]imidazole
Synonyms
1-benzyl-5-tert-butyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.004306  H Acceptors
H Donor LogD (pH = 5.5) 3.3171535 
LogD (pH = 7.4) 3.4733717  Log P 3.4768214 
Molar Refractivity 91.4212 cm3 Polarizability 31.203798 Å3
Polar Surface Area 46.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.05  LOG S -4.62 
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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