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1-(adamantan-1-yl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine

ChemBase ID: 370933
Molecular Formular: C21H34N4
Molecular Mass: 342.52146
Monoisotopic Mass: 342.27834711
SMILES and InChIs

SMILES:
c1(c(n(nc1)CC)C)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1
Canonical SMILES:
CCn1ncc(c1C)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C21H34N4/c1-3-25-16(2)20(14-22-25)15-23-4-6-24(7-5-23)21-11-17-8-18(12-21)10-19(9-17)13-21/h14,17-19H,3-13,15H2,1-2H3
InChIKey:
CNLQWSTZWJHGHF-UHFFFAOYSA-N

Cite this record

CBID:370933 http://www.chembase.cn/molecule-370933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(adamantan-1-yl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine
IUPAC Traditional name
1-(adamantan-1-yl)-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine
Synonyms
1-(1-adamantyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18342307 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.6103872  LogD (pH = 7.4) 0.39702493 
Log P 2.8373978  Molar Refractivity 115.0693 cm3
Polarizability 40.271397 Å3 Polar Surface Area 24.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.75  LOG S -3.04 
Polar Surface Area 24.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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