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1-({5-[(4-fluoro-2-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
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ChemBase ID:
322257
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Molecular Formular:
C18H24FN5O
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Molecular Mass:
345.4144632
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Monoisotopic Mass:
345.19648863
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SMILES and InChIs
SMILES:
n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(cc(cc1)F)C)CC2
Canonical SMILES:
Fc1ccc(c(c1)C)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
InChI:
InChI=1S/C18H24FN5O/c1-13-8-15(19)5-4-14(13)11-23-6-7-24-17(12-23)9-16(21-24)10-20-18(25)22(2)3/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,20,25)
InChIKey:
SNALNTUATACSDL-UHFFFAOYSA-N
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Cite this record
CBID:322257 http://www.chembase.cn/molecule-322257.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-({5-[(4-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)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-fluoro-2-methylbenzyl)-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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14.667665
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.1007968
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LogD (pH = 7.4)
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1.4655541
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Log P
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1.6114688
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Molar Refractivity
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107.1479 cm3
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Polarizability
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35.957428 Å3
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Polar Surface Area
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53.4 Å2
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Rotatable Bonds
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4
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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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1
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Log P
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0.75
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LOG S
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-2.36
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Polar Surface Area
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53.4 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent