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2-{1-[(5-methylfuran-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
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ChemBase ID:
320048
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Molecular Formular:
C18H28N4O2
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Molecular Mass:
332.44052
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Monoisotopic Mass:
332.22122616
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SMILES and InChIs
SMILES:
N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1oc(cc1)C
Canonical SMILES:
OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(o1)C
InChI:
InChI=1S/C18H28N4O2/c1-16-4-5-18(24-16)15-21-12-11-20(14-17(21)6-13-23)8-3-10-22-9-2-7-19-22/h2,4-5,7,9,17,23H,3,6,8,10-15H2,1H3
InChIKey:
PUWMLOFYNMSARE-UHFFFAOYSA-N
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Cite this record
CBID:320048 http://www.chembase.cn/molecule-320048.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{1-[(5-methylfuran-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
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IUPAC Traditional name
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2-{1-[(5-methylfuran-2-yl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
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Synonyms
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2-{1-[(5-methyl-2-furyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]-2-piperazinyl}ethanol
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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)
Acid pKa
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15.9217415
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.0785625
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LogD (pH = 7.4)
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-0.31625983
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Log P
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0.7407356
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Molar Refractivity
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106.8771 cm3
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Polarizability
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36.637833 Å3
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Polar Surface Area
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57.67 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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2.11
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LOG S
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-1.47
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Polar Surface Area
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57.67 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent