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3-{5-[2-(4-fluorophenoxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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ChemBase ID:
510279
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Molecular Formular:
C18H20FN3O4
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Molecular Mass:
361.3675032
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Monoisotopic Mass:
361.14378436
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SMILES and InChIs
SMILES:
c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)COc1ccc(F)cc1
Canonical SMILES:
OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)COc1ccc(cc1)F
InChI:
InChI=1S/C18H20FN3O4/c19-13-2-5-16(6-3-13)26-12-17(23)21-8-1-9-22-15(11-21)10-14(20-22)4-7-18(24)25/h2-3,5-6,10H,1,4,7-9,11-12H2,(H,24,25)
InChIKey:
OYPFTYDVTHUOHE-UHFFFAOYSA-N
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Cite this record
CBID:510279 http://www.chembase.cn/molecule-510279.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-[2-(4-fluorophenoxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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IUPAC Traditional name
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3-{5-[2-(4-fluorophenoxy)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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Synonyms
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3-{5-[(4-fluorophenoxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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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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3.9414577
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.57552534
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LogD (pH = 7.4)
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-2.1998813
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Log P
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0.9936713
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Molar Refractivity
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102.2125 cm3
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Polarizability
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34.751873 Å3
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Polar Surface Area
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84.66 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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5
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H Donor
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1
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Log P
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0.78
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LOG S
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-2.5
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Polar Surface Area
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84.66 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