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1-(2-hydroxyethyl)-5-(1-phenylcyclopentanecarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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ChemBase ID:
320363
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Molecular Formular:
C21H25N3O4
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Molecular Mass:
383.4409
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Monoisotopic Mass:
383.1845063
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C(=O)C1(c3ccccc3)CCCC1)C2)CCO)C(=O)O
Canonical SMILES:
OCCn1nc(c2c1CCN(C2)C(=O)C1(CCCC1)c1ccccc1)C(=O)O
InChI:
InChI=1S/C21H25N3O4/c25-13-12-24-17-8-11-23(14-16(17)18(22-24)19(26)27)20(28)21(9-4-5-10-21)15-6-2-1-3-7-15/h1-3,6-7,25H,4-5,8-14H2,(H,26,27)
InChIKey:
SKSCQRNXYUAWFP-UHFFFAOYSA-N
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Cite this record
CBID:320363 http://www.chembase.cn/molecule-320363.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-hydroxyethyl)-5-(1-phenylcyclopentanecarbonyl)-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-hydroxyethyl)-5-(1-phenylcyclopentanecarbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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Synonyms
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1-(2-hydroxyethyl)-5-[(1-phenylcyclopentyl)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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3.1320338
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.32871032
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LogD (pH = 7.4)
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-1.444069
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Log P
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2.0126681
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Molar Refractivity
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115.4465 cm3
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Polarizability
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39.645527 Å3
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Polar Surface Area
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95.66 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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2
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Log P
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1.54
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LOG S
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-3.31
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Polar Surface Area
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95.66 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