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3-{5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
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ChemBase ID:
470452
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Molecular Formular:
C22H32N4O2
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Molecular Mass:
384.51508
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Monoisotopic Mass:
384.25252628
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SMILES and InChIs
SMILES:
n12c(cc(n1)CCC(=O)N1CCCC1)CN(CC2)CCC(c1oc(cc1)C)C
Canonical SMILES:
O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)CCC(c1ccc(o1)C)C
InChI:
InChI=1S/C22H32N4O2/c1-17(21-7-5-18(2)28-21)9-12-24-13-14-26-20(16-24)15-19(23-26)6-8-22(27)25-10-3-4-11-25/h5,7,15,17H,3-4,6,8-14,16H2,1-2H3
InChIKey:
BIGLTDCKJCCOPO-UHFFFAOYSA-N
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Cite this record
CBID:470452 http://www.chembase.cn/molecule-470452.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
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IUPAC Traditional name
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3-{5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
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Synonyms
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5-[3-(5-methyl-2-furyl)butyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-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)
Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-0.14294131
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LogD (pH = 7.4)
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1.5568404
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Log P
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2.019995
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Molar Refractivity
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122.1888 cm3
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Polarizability
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42.259468 Å3
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Polar Surface Area
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54.51 Å2
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Rotatable Bonds
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7
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H Acceptors
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4
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H Donor
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0
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Log P
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2.39
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LOG S
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-4.04
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Polar Surface Area
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54.51 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent