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2-[(trimethyl-1H-pyrazol-1-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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ChemBase ID:
410205
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Molecular Formular:
C14H19N5O
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Molecular Mass:
273.33356
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Monoisotopic Mass:
273.15896025
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SMILES and InChIs
SMILES:
n1(nc(c(c1C)C)C)Cc1nc2c([nH]1)CCCNC2=O
Canonical SMILES:
O=C1NCCCc2c1nc([nH]2)Cn1nc(c(c1C)C)C
InChI:
InChI=1S/C14H19N5O/c1-8-9(2)18-19(10(8)3)7-12-16-11-5-4-6-15-14(20)13(11)17-12/h4-7H2,1-3H3,(H,15,20)(H,16,17)
InChIKey:
QIAZUQBIWCKVHC-UHFFFAOYSA-N
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Cite this record
CBID:410205 http://www.chembase.cn/molecule-410205.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(trimethyl-1H-pyrazol-1-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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IUPAC Traditional name
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2-[(trimethylpyrazol-1-yl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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Synonyms
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2-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
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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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9.244587
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.6285807
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LogD (pH = 7.4)
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0.6278801
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Log P
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0.63334584
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Molar Refractivity
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88.1834 cm3
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Polarizability
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28.258347 Å3
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Polar Surface Area
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75.6 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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0.36
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LOG S
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-1.5
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Polar Surface Area
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75.6 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent