-
4-{5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl}benzamide
-
ChemBase ID:
460311
-
Molecular Formular:
C20H20N6O2
-
Molecular Mass:
376.4118
-
Monoisotopic Mass:
376.16477391
-
SMILES and InChIs
SMILES:
n1(nc(nc1CCN1C(=O)CCC1)c1ccc(C(=O)N)cc1)c1ncccc1
Canonical SMILES:
O=C1CCCN1CCc1nc(nn1c1ccccn1)c1ccc(cc1)C(=O)N
InChI:
InChI=1S/C20H20N6O2/c21-19(28)14-6-8-15(9-7-14)20-23-17(10-13-25-12-3-5-18(25)27)26(24-20)16-4-1-2-11-22-16/h1-2,4,6-9,11H,3,5,10,12-13H2,(H2,21,28)
InChIKey:
PCVRVGDLWJOENN-UHFFFAOYSA-N
-
Cite this record
CBID:460311 http://www.chembase.cn/molecule-460311.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-{5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl}benzamide
|
|
|
IUPAC Traditional name
|
4-{5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-(pyridin-2-yl)-1,2,4-triazol-3-yl}benzamide
|
|
|
Synonyms
|
4-{5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-pyridin-2-yl-1H-1,2,4-triazol-3-yl}benzamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.90333
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.6335944
|
LogD (pH = 7.4)
|
1.6336261
|
Log P
|
1.6336266
|
Molar Refractivity
|
115.9755 cm3
|
Polarizability
|
39.60064 Å3
|
Polar Surface Area
|
107.0 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
1.17
|
LOG S
|
-2.94
|
Polar Surface Area
|
107.0 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent