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1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,3-benzodiazole

ChemBase ID: 360128
Molecular Formular: C22H19N7
Molecular Mass: 381.43316
Monoisotopic Mass: 381.17019364
SMILES and InChIs

SMILES:
c1(c2n(c3ccc(n4cnc5c4cccc5)cc3)ccn2)nn2c(c1)CNCC2
Canonical SMILES:
N1CCn2c(C1)cc(n2)c1nccn1c1ccc(cc1)n1cnc2c1cccc2
InChI:
InChI=1S/C22H19N7/c1-2-4-21-19(3-1)25-15-28(21)17-7-5-16(6-8-17)27-11-10-24-22(27)20-13-18-14-23-9-12-29(18)26-20/h1-8,10-11,13,15,23H,9,12,14H2
InChIKey:
MTEGDRBTRWTEPQ-UHFFFAOYSA-N

Cite this record

CBID:360128 http://www.chembase.cn/molecule-360128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,3-benzodiazole
IUPAC Traditional name
1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,3-benzodiazole
Synonyms
2-{1-[4-(1H-benzimidazol-1-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16764334 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.541752  LogD (pH = 7.4) 2.479793 
Log P 3.0496087  Molar Refractivity 152.7 cm3
Polarizability 45.410522 Å3 Polar Surface Area 65.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.73  LOG S -3.3 
Polar Surface Area 65.49 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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