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N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-1-carboxamide
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ChemBase ID:
340431
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Molecular Formular:
C20H20FN5O
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Molecular Mass:
365.4041032
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Monoisotopic Mass:
365.16518851
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SMILES and InChIs
SMILES:
c1(c(nc([nH]1)CNC(=O)N1CCCC1)c1cc(F)ccc1)c1ncccc1
Canonical SMILES:
Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)N1CCCC1
InChI:
InChI=1S/C20H20FN5O/c21-15-7-5-6-14(12-15)18-19(16-8-1-2-9-22-16)25-17(24-18)13-23-20(27)26-10-3-4-11-26/h1-2,5-9,12H,3-4,10-11,13H2,(H,23,27)(H,24,25)
InChIKey:
VCMXLONIWITGPI-UHFFFAOYSA-N
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Cite this record
CBID:340431 http://www.chembase.cn/molecule-340431.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-1-carboxamide
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IUPAC Traditional name
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N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-1-carboxamide
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Synonyms
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N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrrolidine-1-carboxamide
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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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10.914698
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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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2.2762313
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LogD (pH = 7.4)
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2.302875
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Log P
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2.3033433
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Molar Refractivity
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99.7335 cm3
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Polarizability
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40.45747 Å3
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Polar Surface Area
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73.91 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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3
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H Donor
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2
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Log P
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3.4
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LOG S
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-4.77
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Polar Surface Area
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73.91 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