-
N-cyclopentyl-N'-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}butanediamide
-
ChemBase ID:
470035
-
Molecular Formular:
C20H26N4O2
-
Molecular Mass:
354.44604
-
Monoisotopic Mass:
354.20557609
-
SMILES and InChIs
SMILES:
n1(c2c(C(NC(=O)CCC(=O)NC3CCCC3)C)cccc2)nccc1
Canonical SMILES:
O=C(NC(c1ccccc1n1cccn1)C)CCC(=O)NC1CCCC1
InChI:
InChI=1S/C20H26N4O2/c1-15(17-9-4-5-10-18(17)24-14-6-13-21-24)22-19(25)11-12-20(26)23-16-7-2-3-8-16/h4-6,9-10,13-16H,2-3,7-8,11-12H2,1H3,(H,22,25)(H,23,26)
InChIKey:
NXQQSXOKZVCOHD-UHFFFAOYSA-N
-
Cite this record
CBID:470035 http://www.chembase.cn/molecule-470035.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-cyclopentyl-N'-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}butanediamide
|
|
|
IUPAC Traditional name
|
N-cyclopentyl-N'-{1-[2-(pyrazol-1-yl)phenyl]ethyl}succinamide
|
|
|
Synonyms
|
N-cyclopentyl-N'-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}succinamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.251114
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.0164957
|
LogD (pH = 7.4)
|
2.0165517
|
Log P
|
2.0165524
|
Molar Refractivity
|
100.7811 cm3
|
Polarizability
|
39.34585 Å3
|
Polar Surface Area
|
76.02 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
2.3
|
LOG S
|
-3.75
|
Polar Surface Area
|
76.02 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent