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(1S,4S)-2-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
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ChemBase ID:
360066
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Molecular Formular:
C17H19N3O2
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Molecular Mass:
297.35166
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Monoisotopic Mass:
297.14772686
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SMILES and InChIs
SMILES:
c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1ccccc1
Canonical SMILES:
O=C(N1C[C@@H]2C[C@@H]1CC2)c1n[nH]c(c1)COc1ccccc1
InChI:
InChI=1S/C17H19N3O2/c21-17(20-10-12-6-7-14(20)8-12)16-9-13(18-19-16)11-22-15-4-2-1-3-5-15/h1-5,9,12,14H,6-8,10-11H2,(H,18,19)/t12-,14-/m0/s1
InChIKey:
RDERGWSGVBBVII-JSGCOSHPSA-N
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Cite this record
CBID:360066 http://www.chembase.cn/molecule-360066.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,4S)-2-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
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IUPAC Traditional name
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(1S,4S)-2-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
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Synonyms
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(1S*,4S*)-2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-2-azabicyclo[2.2.1]heptane
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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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10.079469
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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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2.2496364
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LogD (pH = 7.4)
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2.2487633
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Log P
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2.2496486
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Molar Refractivity
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83.7507 cm3
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Polarizability
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31.684883 Å3
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Polar Surface Area
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58.22 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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1.98
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LOG S
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-3.06
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Polar Surface Area
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58.22 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