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1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-4-(1H-pyrazol-1-yl)butan-1-one

ChemBase ID: 450249
Molecular Formular: C16H22N4O
Molecular Mass: 286.37208
Monoisotopic Mass: 286.17936134
SMILES and InChIs

SMILES:
N1(C(c2n(ccc2)CC1)CC)C(=O)CCCn1nccc1
Canonical SMILES:
CCC1N(CCn2c1ccc2)C(=O)CCCn1cccn1
InChI:
InChI=1S/C16H22N4O/c1-2-14-15-6-3-9-18(15)12-13-20(14)16(21)7-4-10-19-11-5-8-17-19/h3,5-6,8-9,11,14H,2,4,7,10,12-13H2,1H3
InChIKey:
HNFHXCIMZDWFEL-UHFFFAOYSA-N

Cite this record

CBID:450249 http://www.chembase.cn/molecule-450249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-4-(1H-pyrazol-1-yl)butan-1-one
IUPAC Traditional name
1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-4-(pyrazol-1-yl)butan-1-one
Synonyms
1-ethyl-2-[4-(1H-pyrazol-1-yl)butanoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30700642 external link Add to cart
Data Source Data ID Price
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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) 1.7606431  LogD (pH = 7.4) 1.7607778 
Log P 1.7607795  Molar Refractivity 93.2354 cm3
Polarizability 31.486618 Å3 Polar Surface Area 43.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.8  LOG S -3.68 
Polar Surface Area 43.06 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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