-
5-hydroxy-N-[4-(1H-pyrazol-1-yl)butan-2-yl]pyrazine-2-carboxamide
-
ChemBase ID:
450040
-
Molecular Formular:
C12H15N5O2
-
Molecular Mass:
261.2798
-
Monoisotopic Mass:
261.12257475
-
SMILES and InChIs
SMILES:
C(=O)(c1ncc(nc1)O)NC(CCn1nccc1)C
Canonical SMILES:
CC(NC(=O)c1cnc(cn1)O)CCn1cccn1
InChI:
InChI=1S/C12H15N5O2/c1-9(3-6-17-5-2-4-15-17)16-12(19)10-7-14-11(18)8-13-10/h2,4-5,7-9H,3,6H2,1H3,(H,14,18)(H,16,19)
InChIKey:
VHKKHWGZMCGXJT-UHFFFAOYSA-N
-
Cite this record
CBID:450040 http://www.chembase.cn/molecule-450040.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-hydroxy-N-[4-(1H-pyrazol-1-yl)butan-2-yl]pyrazine-2-carboxamide
|
|
|
IUPAC Traditional name
|
5-hydroxy-N-[4-(pyrazol-1-yl)butan-2-yl]pyrazine-2-carboxamide
|
|
|
Synonyms
|
5-hydroxy-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]pyrazine-2-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.709954
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.0050869263
|
LogD (pH = 7.4)
|
-0.007017128
|
Log P
|
-0.00492445
|
Molar Refractivity
|
79.9183 cm3
|
Polarizability
|
25.81979 Å3
|
Polar Surface Area
|
92.93 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
-0.12
|
LOG S
|
-2.31
|
Polar Surface Area
|
92.93 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent