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1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
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ChemBase ID:
370221
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Molecular Formular:
C23H25FN4O
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Molecular Mass:
392.4692032
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Monoisotopic Mass:
392.20123966
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SMILES and InChIs
SMILES:
c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(C(=O)N)CCC1
Canonical SMILES:
NC(=O)C1CCCN(C1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
InChI:
InChI=1S/C23H25FN4O/c1-16-5-2-9-21(11-16)28-15-19(14-27-10-4-7-18(13-27)23(25)29)22(26-28)17-6-3-8-20(24)12-17/h2-3,5-6,8-9,11-12,15,18H,4,7,10,13-14H2,1H3,(H2,25,29)
InChIKey:
CFVZFSUPQJQOFF-UHFFFAOYSA-N
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Cite this record
CBID:370221 http://www.chembase.cn/molecule-370221.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
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IUPAC Traditional name
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1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
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Synonyms
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1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide
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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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15.789839
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.93653935
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LogD (pH = 7.4)
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2.552445
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Log P
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4.111736
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Molar Refractivity
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113.0343 cm3
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Polarizability
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44.67588 Å3
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Polar Surface Area
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64.15 Å2
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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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H Acceptors
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4
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H Donor
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1
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Log P
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4.18
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LOG S
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-3.95
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Polar Surface Area
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64.15 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent