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2-(5-amino-4H-1,2,4-triazol-3-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
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ChemBase ID:
360367
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Molecular Formular:
C14H21N7O
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Molecular Mass:
303.36284
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Monoisotopic Mass:
303.18075833
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SMILES and InChIs
SMILES:
[nH]1c(nnc1N)CC(=O)N1C(CCn2nccc2)CCCC1
Canonical SMILES:
O=C(N1CCCCC1CCn1cccn1)Cc1nnc([nH]1)N
InChI:
InChI=1S/C14H21N7O/c15-14-17-12(18-19-14)10-13(22)21-8-2-1-4-11(21)5-9-20-7-3-6-16-20/h3,6-7,11H,1-2,4-5,8-10H2,(H3,15,17,18,19)
InChIKey:
CMGIHAANHSDSLB-UHFFFAOYSA-N
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Cite this record
CBID:360367 http://www.chembase.cn/molecule-360367.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(5-amino-4H-1,2,4-triazol-3-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
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IUPAC Traditional name
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2-(5-amino-4H-1,2,4-triazol-3-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
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Synonyms
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5-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-4H-1,2,4-triazol-3-amine
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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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10.509317
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.39682627
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LogD (pH = 7.4)
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-0.39529645
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Log P
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-0.39497524
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Molar Refractivity
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95.4731 cm3
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Polarizability
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30.906603 Å3
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Polar Surface Area
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105.72 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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2
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Log P
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-0.14
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LOG S
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-2.6
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Polar Surface Area
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105.72 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