Home > Compound List > Compound details
 molecular structure
click picture or here to close

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

Collapse All Expand All

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
Data Source Data ID
ChemBridge 33887293 external link Add to cart
Data Source Data ID Price
ChemBridge
33887293 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.251114  H Acceptors
H Donor 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
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.3  LOG S -3.75 
Polar Surface Area 76.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle