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N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

ChemBase ID: 420117
Molecular Formular: C18H31N3O2
Molecular Mass: 321.45764
Monoisotopic Mass: 321.24162725
SMILES and InChIs

SMILES:
n1n(c(c(c1C)CCNC1CC2(OCC1)CCOCC2)C)CC
Canonical SMILES:
CCn1nc(c(c1C)CCNC1CCOC2(C1)CCOCC2)C
InChI:
InChI=1S/C18H31N3O2/c1-4-21-15(3)17(14(2)20-21)5-9-19-16-6-10-23-18(13-16)7-11-22-12-8-18/h16,19H,4-13H2,1-3H3
InChIKey:
CKPMIEDUAANNHJ-UHFFFAOYSA-N

Cite this record

CBID:420117 http://www.chembase.cn/molecule-420117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
IUPAC Traditional name
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
Synonyms
1,9-dioxaspiro[5.5]undec-4-yl[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.443438  LogD (pH = 7.4) -1.8261871 
Log P 0.78199625  Molar Refractivity 104.2948 cm3
Polarizability 35.894924 Å3 Polar Surface Area 48.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.51  LOG S -2.99 
Polar Surface Area 48.31 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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