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5-[1-(4-methylphenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
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ChemBase ID:
370923
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Molecular Formular:
C18H19N3O3
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Molecular Mass:
325.36176
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Monoisotopic Mass:
325.14264148
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SMILES and InChIs
SMILES:
N1(C(=O)C2(CC2)c2ccc(cc2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
Canonical SMILES:
OC(=O)C1Cc2[nH]cnc2CN1C(=O)C1(CC1)c1ccc(cc1)C
InChI:
InChI=1S/C18H19N3O3/c1-11-2-4-12(5-3-11)18(6-7-18)17(24)21-9-14-13(19-10-20-14)8-15(21)16(22)23/h2-5,10,15H,6-9H2,1H3,(H,19,20)(H,22,23)
InChIKey:
FFZMHIHLCRMOND-UHFFFAOYSA-N
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Cite this record
CBID:370923 http://www.chembase.cn/molecule-370923.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[1-(4-methylphenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
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IUPAC Traditional name
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5-[1-(4-methylphenyl)cyclopropanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
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Synonyms
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5-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
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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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3.6051497
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.14649393
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LogD (pH = 7.4)
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-1.079162
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Log P
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0.22542465
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Molar Refractivity
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87.4683 cm3
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Polarizability
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33.516235 Å3
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Polar Surface Area
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86.29 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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2
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Log P
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1.21
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LOG S
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-2.61
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Polar Surface Area
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86.29 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