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4-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
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ChemBase ID:
322691
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Molecular Formular:
C26H33N5O2
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Molecular Mass:
447.57252
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Monoisotopic Mass:
447.26342532
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCOCC1
Canonical SMILES:
CC(CCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)N1CCOCC1)C
InChI:
InChI=1S/C26H33N5O2/c1-19(2)8-12-31-24-9-11-29(17-20-7-10-27-23-6-4-3-5-21(20)23)18-22(24)25(28-31)26(32)30-13-15-33-16-14-30/h3-7,10,19H,8-9,11-18H2,1-2H3
InChIKey:
PYJPRZCPZSSDLF-UHFFFAOYSA-N
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Cite this record
CBID:322691 http://www.chembase.cn/molecule-322691.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
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IUPAC Traditional name
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4-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
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Synonyms
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4-{[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.0775187
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LogD (pH = 7.4)
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2.6997178
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Log P
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3.032079
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Molar Refractivity
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141.332 cm3
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Polarizability
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50.725365 Å3
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Polar Surface Area
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63.49 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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2.93
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LOG S
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-3.94
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Polar Surface Area
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63.49 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