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ethyl 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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ChemBase ID:
370242
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Molecular Formular:
C26H35N5O3
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Molecular Mass:
465.5878
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Monoisotopic Mass:
465.27399001
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SMILES and InChIs
SMILES:
c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(nn(c2CC1)CCC(C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(C)n(n(c1=O)c1ccccc1)C)CCC(C)C
InChI:
InChI=1S/C26H35N5O3/c1-6-34-26(33)24-22-17-29(14-13-23(22)30(27-24)15-12-18(2)3)16-21-19(4)28(5)31(25(21)32)20-10-8-7-9-11-20/h7-11,18H,6,12-17H2,1-5H3
InChIKey:
JHOWLWOXPVMRTO-UHFFFAOYSA-N
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Cite this record
CBID:370242 http://www.chembase.cn/molecule-370242.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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IUPAC Traditional name
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ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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Synonyms
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ethyl 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
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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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2.06824
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LogD (pH = 7.4)
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3.0346227
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Log P
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3.0830724
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Molar Refractivity
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145.913 cm3
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Polarizability
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50.785316 Å3
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Polar Surface Area
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70.91 Å2
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Rotatable Bonds
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9
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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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2.8
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LOG S
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-5.25
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Polar Surface Area
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74.29 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent