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1-{4-methoxy-2-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole

ChemBase ID: 470562
Molecular Formular: C18H20N6O
Molecular Mass: 336.391
Monoisotopic Mass: 336.16985929
SMILES and InChIs

SMILES:
c12c([nH]c(n1)c1c(n3nccc3)ccc(c1)OC)c(nn2C(C)C)C
Canonical SMILES:
COc1ccc(c(c1)c1[nH]c2c(n1)n(nc2C)C(C)C)n1cccn1
InChI:
InChI=1S/C18H20N6O/c1-11(2)24-18-16(12(3)22-24)20-17(21-18)14-10-13(25-4)6-7-15(14)23-9-5-8-19-23/h5-11H,1-4H3,(H,20,21)
InChIKey:
UCFMNYAVISEVSX-UHFFFAOYSA-N

Cite this record

CBID:470562 http://www.chembase.cn/molecule-470562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-methoxy-2-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole
IUPAC Traditional name
1-(2-{1-isopropyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-4-methoxyphenyl)pyrazole
Synonyms
1-isopropyl-5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-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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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.945187  H Acceptors
H Donor LogD (pH = 5.5) 2.537651 
LogD (pH = 7.4) 2.5451224  Log P 2.5560474 
Molar Refractivity 117.7594 cm3 Polarizability 37.862556 Å3
Polar Surface Area 73.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.0  LOG S -5.07 
Polar Surface Area 73.55 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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