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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
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ChemBase ID:
360128
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Molecular Formular:
C22H19N7
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Molecular Mass:
381.43316
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Monoisotopic Mass:
381.17019364
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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
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Cite this record
CBID:360128 http://www.chembase.cn/molecule-360128.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,3-benzodiazole
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Synonyms
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2-{1-[4-(1H-benzimidazol-1-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.541752
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LogD (pH = 7.4)
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2.479793
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Log P
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3.0496087
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Molar Refractivity
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152.7 cm3
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Polarizability
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45.410522 Å3
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Polar Surface Area
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65.49 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.73
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LOG S
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-3.3
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Polar Surface Area
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65.49 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent