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3-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]pyridine
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ChemBase ID:
320993
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Molecular Formular:
C17H22N4O
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Molecular Mass:
298.38278
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Monoisotopic Mass:
298.17936134
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SMILES and InChIs
SMILES:
c1(C(=O)N2C(c3cnccc3)CCCC2)[nH]nc(c1)CCC
Canonical SMILES:
CCCc1n[nH]c(c1)C(=O)N1CCCCC1c1cccnc1
InChI:
InChI=1S/C17H22N4O/c1-2-6-14-11-15(20-19-14)17(22)21-10-4-3-8-16(21)13-7-5-9-18-12-13/h5,7,9,11-12,16H,2-4,6,8,10H2,1H3,(H,19,20)
InChIKey:
HNNADHHAZHZVMY-UHFFFAOYSA-N
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Cite this record
CBID:320993 http://www.chembase.cn/molecule-320993.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]pyridine
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IUPAC Traditional name
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3-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-2-yl]pyridine
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Synonyms
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3-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-2-yl}pyridine
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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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9.760036
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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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2.120102
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LogD (pH = 7.4)
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2.1860323
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Log P
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2.188832
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Molar Refractivity
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86.582 cm3
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Polarizability
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32.59141 Å3
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Polar Surface Area
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61.88 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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1
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Log P
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2.54
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LOG S
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-2.25
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Polar Surface Area
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61.88 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