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1-[2-(4-methoxyphenyl)ethyl]-5-(6-methylpyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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ChemBase ID:
863792
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Molecular Formular:
C23H24N4O4
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Molecular Mass:
420.46106
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Monoisotopic Mass:
420.17975527
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)C(=O)c1nc(ccc1)C)CCc1ccc(cc1)OC)C(=O)O
Canonical SMILES:
COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cccc(n1)C)C(=O)O
InChI:
InChI=1S/C23H24N4O4/c1-15-4-3-5-19(24-15)22(28)26-12-11-20-18(14-26)21(23(29)30)25-27(20)13-10-16-6-8-17(31-2)9-7-16/h3-9H,10-14H2,1-2H3,(H,29,30)
InChIKey:
MWWVARGKLGEHHC-UHFFFAOYSA-N
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Cite this record
CBID:863792 http://www.chembase.cn/molecule-863792.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(4-methoxyphenyl)ethyl]-5-(6-methylpyridine-2-carbonyl)-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-[2-(4-methoxyphenyl)ethyl]-5-(6-methylpyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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Synonyms
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1-[2-(4-methoxyphenyl)ethyl]-5-[(6-methylpyridin-2-yl)carbonyl]-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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3.1519868
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.012002217
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LogD (pH = 7.4)
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-1.103491
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Log P
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2.1118343
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Molar Refractivity
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126.5209 cm3
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Polarizability
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43.23882 Å3
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Polar Surface Area
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97.55 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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1
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Log P
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1.43
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LOG S
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-3.49
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Polar Surface Area
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97.55 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