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3-(3-fluorophenyl)-4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazole
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ChemBase ID:
370426
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Molecular Formular:
C19H20FN5O
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Molecular Mass:
353.3934032
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Monoisotopic Mass:
353.16518851
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SMILES and InChIs
SMILES:
c12c(n[nH]c2CCN(C(=O)c2c(n[nH]c2)c2cc(F)ccc2)C1)C(C)C
Canonical SMILES:
Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
InChI:
InChI=1S/C19H20FN5O/c1-11(2)17-15-10-25(7-6-16(15)22-24-17)19(26)14-9-21-23-18(14)12-4-3-5-13(20)8-12/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKey:
SVLYTWBYNLRMNP-UHFFFAOYSA-N
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Cite this record
CBID:370426 http://www.chembase.cn/molecule-370426.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-fluorophenyl)-4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazole
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IUPAC Traditional name
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3-(3-fluorophenyl)-4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole
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Synonyms
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5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
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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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10.526007
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.8854241
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LogD (pH = 7.4)
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2.8856087
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Log P
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2.8859375
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Molar Refractivity
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98.9882 cm3
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Polarizability
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37.21992 Å3
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Polar Surface Area
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77.67 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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1.91
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LOG S
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-3.41
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Polar Surface Area
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77.67 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent