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5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
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ChemBase ID:
605323
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Molecular Formular:
C17H15FN4O2
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Molecular Mass:
326.3250032
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Monoisotopic Mass:
326.11790396
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c[nH]c(=O)cc2)CCC1
Canonical SMILES:
Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccc(=O)[nH]c1
InChI:
InChI=1S/C17H15FN4O2/c18-11-4-5-12-13(8-11)21-16(20-12)14-2-1-7-22(14)17(24)10-3-6-15(23)19-9-10/h3-6,8-9,14H,1-2,7H2,(H,19,23)(H,20,21)
InChIKey:
HSMMNHOHCQLBKU-UHFFFAOYSA-N
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Cite this record
CBID:605323 http://www.chembase.cn/molecule-605323.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
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Synonyms
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5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone
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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)
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Acid pKa
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10.533195
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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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0.8275088
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LogD (pH = 7.4)
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0.9348192
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Log P
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0.9366787
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Molar Refractivity
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86.0129 cm3
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Polarizability
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33.208836 Å3
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Polar Surface Area
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78.09 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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0.06
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LOG S
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-2.94
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Polar Surface Area
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81.85 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