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1-({5-[(4-fluoro-3-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
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ChemBase ID:
341110
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Molecular Formular:
C19H26FN5O
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Molecular Mass:
359.4410432
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Monoisotopic Mass:
359.2121387
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(c(cc1)F)C
Canonical SMILES:
O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)C)F
InChI:
InChI=1S/C19H26FN5O/c1-14-9-15(5-6-18(14)20)12-24-7-4-8-25-17(13-24)10-16(22-25)11-21-19(26)23(2)3/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,21,26)
InChIKey:
YNBKPNKTYJLETO-UHFFFAOYSA-N
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Cite this record
CBID:341110 http://www.chembase.cn/molecule-341110.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-({5-[(4-fluoro-3-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
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IUPAC Traditional name
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1-({5-[(4-fluoro-3-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
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Synonyms
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N'-{[5-(4-fluoro-3-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-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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14.818631
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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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-0.2592073
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LogD (pH = 7.4)
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1.3514875
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Log P
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1.6714286
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Molar Refractivity
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112.0133 cm3
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Polarizability
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37.794357 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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1.08
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LOG S
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-2.74
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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