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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

ChemBase ID: 360040
Molecular Formular: C17H26N4O4
Molecular Mass: 350.41274
Monoisotopic Mass: 350.19540533
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

Cite this record

CBID:360040 http://www.chembase.cn/molecule-360040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1-ethylpiperidine-4-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
IUPAC Traditional name
5-(1-ethylpiperidine-4-carbonyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
Synonyms
5-[(1-ethylpiperidin-4-yl)carbonyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.1320715  H Acceptors
H Donor LogD (pH = 5.5) -3.234877 
LogD (pH = 7.4) -3.2412114  Log P -3.2340424 
Molar Refractivity 104.7242 cm3 Polarizability 35.30949 Å3
Polar Surface Area 98.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.46  LOG S -2.67 
Polar Surface Area 98.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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