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5-methoxy-2-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
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ChemBase ID:
340407
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Molecular Formular:
C20H23N7O
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Molecular Mass:
377.44292
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Monoisotopic Mass:
377.19640839
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SMILES and InChIs
SMILES:
c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(Cc1n(ccn1)C)CCC2
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CCC2)Cc1nccn1C
InChI:
InChI=1S/C20H23N7O/c1-25-9-6-21-19(25)13-26-7-3-8-27-14(12-26)10-18(24-27)20-22-16-5-4-15(28-2)11-17(16)23-20/h4-6,9-11H,3,7-8,12-13H2,1-2H3,(H,22,23)
InChIKey:
SYWSKSWQPQUZFN-UHFFFAOYSA-N
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Cite this record
CBID:340407 http://www.chembase.cn/molecule-340407.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-methoxy-2-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
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IUPAC Traditional name
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5-methoxy-2-{5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
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Synonyms
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2-(5-methoxy-1H-benzimidazol-2-yl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
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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)
Acid pKa
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10.545713
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.24303974
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LogD (pH = 7.4)
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1.4966843
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Log P
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1.5929917
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Molar Refractivity
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128.1724 cm3
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Polarizability
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42.339966 Å3
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Polar Surface Area
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76.79 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.11
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LOG S
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-2.75
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Polar Surface Area
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76.79 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent