-
N-(oxan-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
-
ChemBase ID:
50069
-
Molecular Formular:
C13H21ClN4O2
-
Molecular Mass:
300.78444
-
Monoisotopic Mass:
300.13530361
-
SMILES and InChIs
SMILES:
c1(c2c([nH]n1)CCNC2)C(=O)NCC1CCOCC1.Cl
Canonical SMILES:
O=C(c1n[nH]c2c1CNCC2)NCC1CCOCC1.Cl
InChI:
InChI=1S/C13H20N4O2.ClH/c18-13(15-7-9-2-5-19-6-3-9)12-10-8-14-4-1-11(10)16-17-12;/h9,14H,1-8H2,(H,15,18)(H,16,17);1H
InChIKey:
WEYLZQWOYHUASO-UHFFFAOYSA-N
-
Cite this record
CBID:50069 http://www.chembase.cn/molecule-50069.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(oxan-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
|
|
|
IUPAC Traditional name
|
N-(oxan-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
|
|
|
Synonyms
|
N-(Tetrahydro-2H-pyran-4-ylmethyl)-4,5,6,7-tetra-hydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide HCl
|
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.875243
|
H Acceptors
|
4
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-3.2561848
|
LogD (pH = 7.4)
|
-1.5479782
|
Log P
|
-0.5510797
|
Molar Refractivity
|
73.1875 cm3
|
Polarizability
|
27.26718 Å3
|
Polar Surface Area
|
79.04 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
|
IRRITANT
|
Show
data source
|
|
MSDS Link
|
|
TSCA Listed
|
false
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent