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132449-46-8 molecular structure
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2-{4-[4-(4-chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine

ChemBase ID: 128042
Molecular Formular: C15H21ClN6
Molecular Mass: 320.82044
Monoisotopic Mass: 320.15162238
SMILES and InChIs

SMILES:
Clc1cn(nc1)CCCCN1CCN(c2ncccn2)CC1
Canonical SMILES:
Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1
InChI:
InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
InChIKey:
AHCPKWJUALHOPH-UHFFFAOYSA-N

Cite this record

CBID:128042 http://www.chembase.cn/molecule-128042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[4-(4-chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine
IUPAC Traditional name
lesopitron
Synonyms
Lesopitron
CAS Number
132449-46-8
PubChem SID
162222358
PubChem CID
60813
Chemspider ID
54801
Unique Ingredient Identifier
H1CGM4755H
Wikipedia Title
Lesopitron

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.13706812  LogD (pH = 7.4) 1.582515 
Log P 2.0946329  Molar Refractivity 100.4542 cm3
Polarizability 33.445198 Å3 Polar Surface Area 50.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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REFERENCES

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