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4-ethyl-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
321532
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Molecular Formular:
C16H20N8O
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Molecular Mass:
340.383
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Monoisotopic Mass:
340.1760073
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SMILES and InChIs
SMILES:
c1(n(nnn1)c1ccccc1)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
Canonical SMILES:
CCn1c(=O)[nH]nc1C1CCN(CC1)c1nnnn1c1ccccc1
InChI:
InChI=1S/C16H20N8O/c1-2-23-14(17-19-16(23)25)12-8-10-22(11-9-12)15-18-20-21-24(15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,19,25)
InChIKey:
AWLPVMMCYHQNJV-UHFFFAOYSA-N
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Cite this record
CBID:321532 http://www.chembase.cn/molecule-321532.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-ethyl-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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4-ethyl-5-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
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Synonyms
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4-ethyl-5-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-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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10.509678
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.1200418
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LogD (pH = 7.4)
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2.119734
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Log P
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2.120046
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Molar Refractivity
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95.4439 cm3
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Polarizability
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35.010715 Å3
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Polar Surface Area
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91.54 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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5
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H Donor
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1
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Log P
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-0.02
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LOG S
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-2.98
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Polar Surface Area
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97.52 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