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1-[(5-{[4-(difluoromethoxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
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ChemBase ID:
321594
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Molecular Formular:
C18H23F2N5O2
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Molecular Mass:
379.4043264
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Monoisotopic Mass:
379.18198144
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SMILES and InChIs
SMILES:
n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(OC(F)F)cc1
Canonical SMILES:
FC(Oc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)F
InChI:
InChI=1S/C18H23F2N5O2/c1-23(2)18(26)21-10-14-9-15-12-24(7-8-25(15)22-14)11-13-3-5-16(6-4-13)27-17(19)20/h3-6,9,17H,7-8,10-12H2,1-2H3,(H,21,26)
InChIKey:
VQJAUQKTZWEIAA-UHFFFAOYSA-N
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Cite this record
CBID:321594 http://www.chembase.cn/molecule-321594.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(5-{[4-(difluoromethoxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
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IUPAC Traditional name
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1-[(5-{[4-(difluoromethoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
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Synonyms
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N'-({5-[4-(difluoromethoxy)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea
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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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14.781574
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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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0.1530928
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LogD (pH = 7.4)
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1.5595478
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Log P
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1.7244325
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Molar Refractivity
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108.3624 cm3
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Polarizability
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36.54557 Å3
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Polar Surface Area
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62.63 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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0.33
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LOG S
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-3.56
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Polar Surface Area
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62.63 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent