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[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

ChemBase ID: 460096
Molecular Formular: C19H33N5O
Molecular Mass: 347.49822
Monoisotopic Mass: 347.2685107
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CC)C)CN(Cc1n[nH]c(c1)C(C)(C)C)CCOC
Canonical SMILES:
COCCN(Cc1c(C)nn(c1C)CC)Cc1n[nH]c(c1)C(C)(C)C
InChI:
InChI=1S/C19H33N5O/c1-8-24-15(3)17(14(2)22-24)13-23(9-10-25-7)12-16-11-18(21-20-16)19(4,5)6/h11H,8-10,12-13H2,1-7H3,(H,20,21)
InChIKey:
CEXSLSNBNBJEOK-UHFFFAOYSA-N

Cite this record

CBID:460096 http://www.chembase.cn/molecule-460096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
IUPAC Traditional name
[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
Synonyms
N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxyethanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.914914  H Acceptors
H Donor LogD (pH = 5.5) 1.6729479 
LogD (pH = 7.4) 2.5233243  Log P 2.558453 
Molar Refractivity 115.3586 cm3 Polarizability 39.370373 Å3
Polar Surface Area 58.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.58  LOG S -2.92 
Polar Surface Area 58.97 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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