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1-methyl-5-(2-propoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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ChemBase ID:
410392
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Molecular Formular:
C18H21N3O4
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Molecular Mass:
343.37704
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Monoisotopic Mass:
343.15320617
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C(=O)c1c(OCCC)cccc1)C2)C)C(=O)O
Canonical SMILES:
CCCOc1ccccc1C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
InChI:
InChI=1S/C18H21N3O4/c1-3-10-25-15-7-5-4-6-12(15)17(22)21-9-8-14-13(11-21)16(18(23)24)19-20(14)2/h4-7H,3,8-11H2,1-2H3,(H,23,24)
InChIKey:
HEJQEOAGBULIAO-UHFFFAOYSA-N
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Cite this record
CBID:410392 http://www.chembase.cn/molecule-410392.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-5-(2-propoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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IUPAC Traditional name
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1-methyl-5-(2-propoxybenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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Synonyms
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1-methyl-5-(2-propoxybenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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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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3.1326253
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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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LogD (pH = 5.5)
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-0.42102954
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LogD (pH = 7.4)
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-1.5368029
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Log P
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1.9198519
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Molar Refractivity
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104.3633 cm3
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Polarizability
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34.71128 Å3
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Polar Surface Area
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84.66 Å2
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Rotatable Bonds
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5
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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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1.09
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LOG S
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-2.63
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Polar Surface Area
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84.66 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