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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

ChemBase ID: 370242
Molecular Formular: C26H35N5O3
Molecular Mass: 465.5878
Monoisotopic Mass: 465.27399001
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

Cite this record

CBID:370242 http://www.chembase.cn/molecule-370242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18241339 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.06824  LogD (pH = 7.4) 3.0346227 
Log P 3.0830724  Molar Refractivity 145.913 cm3
Polarizability 50.785316 Å3 Polar Surface Area 70.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.8  LOG S -5.25 
Polar Surface Area 74.29 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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