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47448-66-8 molecular structure
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{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}diethylamine

ChemBase ID: 53269
Molecular Formular: C21H27N3O
Molecular Mass: 337.45858
Monoisotopic Mass: 337.2154125
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(nn2Cc1ccccc1)OCCCN(CC)CC
Canonical SMILES:
CCN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)CC
InChI:
InChI=1S/C21H27N3O/c1-3-23(4-2)15-10-16-25-21-19-13-8-9-14-20(19)24(22-21)17-18-11-6-5-7-12-18/h5-9,11-14H,3-4,10,15-17H2,1-2H3
InChIKey:
UZNJSMFIGONURK-UHFFFAOYSA-N

Cite this record

CBID:53269 http://www.chembase.cn/molecule-53269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}diethylamine
IUPAC Traditional name
{3-[(1-benzylindazol-3-yl)oxy]propyl}diethylamine
Synonyms
1-Benzyl-3-(3-diethylaminopropyloxy)-1H-indazole
N,N-Diethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine Hydrochloride
1-Benzyl-3-[3-(diethylamino)propoxy]-1H-indazole
CAS Number
47448-66-8
MDL Number
MFCD09753833
PubChem SID
162058032
PubChem CID
46835779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46835779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9354916  LogD (pH = 7.4) 2.000518 
Log P 4.373463  Molar Refractivity 115.0601 cm3
Polarizability 41.169983 Å3 Polar Surface Area 30.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B275750 external link
Indazolone derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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