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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
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ChemBase ID:
450249
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Molecular Formular:
C16H22N4O
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Molecular Mass:
286.37208
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Monoisotopic Mass:
286.17936134
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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
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Cite this record
CBID:450249 http://www.chembase.cn/molecule-450249.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-4-(pyrazol-1-yl)butan-1-one
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Synonyms
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1-ethyl-2-[4-(1H-pyrazol-1-yl)butanoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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1.7606431
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LogD (pH = 7.4)
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1.7607778
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Log P
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1.7607795
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Molar Refractivity
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93.2354 cm3
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Polarizability
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31.486618 Å3
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Polar Surface Area
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43.06 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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0
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Log P
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2.8
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LOG S
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-3.68
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Polar Surface Area
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43.06 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent