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

{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

ChemBase ID: 470683
Molecular Formular: C15H16ClN5O
Molecular Mass: 317.77344
Monoisotopic Mass: 317.10433784
SMILES and InChIs

SMILES:
n1c(noc1CN(CCc1c[nH]nc1)C)c1ccc(cc1)Cl
Canonical SMILES:
CN(Cc1onc(n1)c1ccc(cc1)Cl)CCc1c[nH]nc1
InChI:
InChI=1S/C15H16ClN5O/c1-21(7-6-11-8-17-18-9-11)10-14-19-15(20-22-14)12-2-4-13(16)5-3-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,18)
InChIKey:
SXDAENKCPXVQEH-UHFFFAOYSA-N

Cite this record

CBID:470683 http://www.chembase.cn/molecule-470683.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
IUPAC Traditional name
{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
Synonyms
N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33997365 external link Add to cart
Data Source Data ID Price
ChemBridge
33997365 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 15.51753  H Acceptors
H Donor LogD (pH = 5.5) 1.1104523 
LogD (pH = 7.4) 2.7570362  Log P 3.1188114 
Molar Refractivity 97.8147 cm3 Polarizability 32.81187 Å3
Polar Surface Area 70.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -3.06 
Polar Surface Area 70.84 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