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5-(1-ethylpiperidine-4-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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ChemBase ID:
360040
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Molecular Formular:
C17H26N4O4
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Molecular Mass:
350.41274
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Monoisotopic Mass:
350.19540533
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)C(=O)C1CCN(CC1)CC)CCO)C(=O)O
Canonical SMILES:
OCCn1nc(c2c1CCN(C2)C(=O)C1CCN(CC1)CC)C(=O)O
InChI:
InChI=1S/C17H26N4O4/c1-2-19-6-3-12(4-7-19)16(23)20-8-5-14-13(11-20)15(17(24)25)18-21(14)9-10-22/h12,22H,2-11H2,1H3,(H,24,25)
InChIKey:
XKOSXWFARFHNJA-UHFFFAOYSA-N
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Cite this record
CBID:360040 http://www.chembase.cn/molecule-360040.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(1-ethylpiperidine-4-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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IUPAC Traditional name
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5-(1-ethylpiperidine-4-carbonyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
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Synonyms
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5-[(1-ethylpiperidin-4-yl)carbonyl]-1-(2-hydroxyethyl)-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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3.1320715
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-3.234877
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LogD (pH = 7.4)
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-3.2412114
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Log P
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-3.2340424
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Molar Refractivity
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104.7242 cm3
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Polarizability
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35.30949 Å3
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Polar Surface Area
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98.9 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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6
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H Donor
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2
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Log P
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-0.46
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LOG S
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-2.67
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Polar Surface Area
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98.9 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