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

propyl({[4-(1H-pyrazol-4-yl)phenyl]methyl})amine

ChemBase ID: 510138
Molecular Formular: C13H17N3
Molecular Mass: 215.29418
Monoisotopic Mass: 215.14224756
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)CNCCC)c[nH]nc1
Canonical SMILES:
CCCNCc1ccc(cc1)c1c[nH]nc1
InChI:
InChI=1S/C13H17N3/c1-2-7-14-8-11-3-5-12(6-4-11)13-9-15-16-10-13/h3-6,9-10,14H,2,7-8H2,1H3,(H,15,16)
InChIKey:
WKKWGLKCLJNGBO-UHFFFAOYSA-N

Cite this record

CBID:510138 http://www.chembase.cn/molecule-510138.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl({[4-(1H-pyrazol-4-yl)phenyl]methyl})amine
IUPAC Traditional name
propyl({[4-(1H-pyrazol-4-yl)phenyl]methyl})amine
Synonyms
N-[4-(1H-pyrazol-4-yl)benzyl]propan-1-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40478826 external link Add to cart
Data Source Data ID Price
ChemBridge
40478826 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 14.608729  H Acceptors
H Donor LogD (pH = 5.5) -0.84457976 
LogD (pH = 7.4) 0.005544089  Log P 2.3623343 
Molar Refractivity 67.4022 cm3 Polarizability 27.062304 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.64  LOG S -2.02 
Polar Surface Area 40.71 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