-
2-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
-
ChemBase ID:
322673
-
Molecular Formular:
C17H19N7O2
-
Molecular Mass:
353.37846
-
Monoisotopic Mass:
353.16002288
-
SMILES and InChIs
SMILES:
c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)nnn(c1)CCN
Canonical SMILES:
NCCn1nnc(c1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
InChI:
InChI=1S/C17H19N7O2/c18-8-10-23-11-13(20-22-23)17(25)24-9-4-7-14(24)16-19-15(21-26-16)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10,18H2
InChIKey:
WARQPTXJBNTBGA-UHFFFAOYSA-N
-
Cite this record
CBID:322673 http://www.chembase.cn/molecule-322673.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
|
|
|
IUPAC Traditional name
|
2-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
|
|
|
Synonyms
|
2-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.8962829
|
LogD (pH = 7.4)
|
-0.9255604
|
Log P
|
1.2673262
|
Molar Refractivity
|
117.0211 cm3
|
Polarizability
|
35.890923 Å3
|
Polar Surface Area
|
115.96 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
7
|
H Donor
|
1
|
Log P
|
-0.67
|
LOG S
|
-2.51
|
Polar Surface Area
|
115.96 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent