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1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
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ChemBase ID:
420025
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Molecular Formular:
C19H23N5O2
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Molecular Mass:
353.41822
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Monoisotopic Mass:
353.185175
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SMILES and InChIs
SMILES:
c1([nH]nc(c1C)CC)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
Canonical SMILES:
CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
InChI:
InChI=1S/C19H23N5O2/c1-3-13-12(2)16(23-22-13)17(25)24-10-8-19(9-11-24)18(26)20-14-6-4-5-7-15(14)21-19/h4-7,21H,3,8-11H2,1-2H3,(H,20,26)(H,22,23)
InChIKey:
AFUMJMYXCJRFTB-UHFFFAOYSA-N
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Cite this record
CBID:420025 http://www.chembase.cn/molecule-420025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
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IUPAC Traditional name
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1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
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Synonyms
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1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-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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11.688457
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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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1.2904351
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LogD (pH = 7.4)
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1.2905741
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Log P
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1.2905979
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Molar Refractivity
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102.8128 cm3
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Polarizability
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36.891087 Å3
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Polar Surface Area
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90.12 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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3
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Log P
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0.77
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LOG S
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-2.44
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Polar Surface Area
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90.12 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