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3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(5-methylfuran-2-yl)ethyl]urea
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ChemBase ID:
460235
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Molecular Formular:
C16H22N4O2
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Molecular Mass:
302.37148
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Monoisotopic Mass:
302.17427596
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SMILES and InChIs
SMILES:
c1(n(ncc1)C1CCCC1)NC(=O)NCCc1oc(cc1)C
Canonical SMILES:
O=C(Nc1ccnn1C1CCCC1)NCCc1ccc(o1)C
InChI:
InChI=1S/C16H22N4O2/c1-12-6-7-14(22-12)8-10-17-16(21)19-15-9-11-18-20(15)13-4-2-3-5-13/h6-7,9,11,13H,2-5,8,10H2,1H3,(H2,17,19,21)
InChIKey:
CYXCCDNEMKHDCV-UHFFFAOYSA-N
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Cite this record
CBID:460235 http://www.chembase.cn/molecule-460235.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(5-methylfuran-2-yl)ethyl]urea
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IUPAC Traditional name
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3-(2-cyclopentylpyrazol-3-yl)-1-[2-(5-methylfuran-2-yl)ethyl]urea
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Synonyms
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N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[2-(5-methyl-2-furyl)ethyl]urea
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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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13.313526
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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2.017118
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LogD (pH = 7.4)
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2.0171793
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Log P
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2.0171804
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Molar Refractivity
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96.0829 cm3
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Polarizability
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31.640444 Å3
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Polar Surface Area
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72.09 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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3
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H Donor
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2
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Log P
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3.04
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LOG S
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-4.0
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Polar Surface Area
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72.09 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