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3-(5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
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ChemBase ID:
370491
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Molecular Formular:
C17H19F3N4O2
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Molecular Mass:
368.3535696
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Monoisotopic Mass:
368.14601053
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SMILES and InChIs
SMILES:
c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cnc(C(F)(F)F)cc1
Canonical SMILES:
OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C17H19F3N4O2/c18-17(19,20)15-4-2-12(9-21-15)10-23-6-1-7-24-14(11-23)8-13(22-24)3-5-16(25)26/h2,4,8-9H,1,3,5-7,10-11H2,(H,25,26)
InChIKey:
QOTBTXOCDXWCNB-UHFFFAOYSA-N
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Cite this record
CBID:370491 http://www.chembase.cn/molecule-370491.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-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-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-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-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-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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3.8407757
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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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-0.8092388
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LogD (pH = 7.4)
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-1.0311346
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Log P
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-0.81307864
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Molar Refractivity
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99.8202 cm3
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Polarizability
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32.978413 Å3
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Polar Surface Area
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71.25 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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0.64
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LOG S
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-4.5
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Polar Surface Area
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71.25 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