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N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
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ChemBase ID:
322969
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Molecular Formular:
C21H21N5O2
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Molecular Mass:
375.42374
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Monoisotopic Mass:
375.16952494
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SMILES and InChIs
SMILES:
c1(c(nc([nH]1)CNC(=O)C1CC(=O)NC1)c1ccc(cc1)C)c1ncccc1
Canonical SMILES:
O=C1NCC(C1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
InChI:
InChI=1S/C21H21N5O2/c1-13-5-7-14(8-6-13)19-20(16-4-2-3-9-22-16)26-17(25-19)12-24-21(28)15-10-18(27)23-11-15/h2-9,15H,10-12H2,1H3,(H,23,27)(H,24,28)(H,25,26)
InChIKey:
LEFFOCUHNICOHV-UHFFFAOYSA-N
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Cite this record
CBID:322969 http://www.chembase.cn/molecule-322969.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
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IUPAC Traditional name
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N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
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Synonyms
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N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-3-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)
Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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Acid pKa
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11.083134
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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1.1491448
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LogD (pH = 7.4)
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1.1764083
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Log P
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1.1768471
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Molar Refractivity
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104.2473 cm3
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Polarizability
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42.6561 Å3
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Polar Surface Area
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99.77 Å2
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Rotatable Bonds
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5
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H Acceptors
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4
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H Donor
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3
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Log P
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0.72
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LOG S
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-2.55
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Polar Surface Area
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99.77 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent