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4-(4-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)but-3-yn-1-ol
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ChemBase ID:
320955
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Molecular Formular:
C23H22FN3O
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Molecular Mass:
375.4386832
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Monoisotopic Mass:
375.17469056
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SMILES and InChIs
SMILES:
c12c(n[nH]c1CCN(C2)Cc1ccc(C#CCCO)cc1)c1cc(F)ccc1
Canonical SMILES:
OCCC#Cc1ccc(cc1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
InChI:
InChI=1S/C23H22FN3O/c24-20-6-3-5-19(14-20)23-21-16-27(12-11-22(21)25-26-23)15-18-9-7-17(8-10-18)4-1-2-13-28/h3,5-10,14,28H,2,11-13,15-16H2,(H,25,26)
InChIKey:
LHUJFMOOCXYFSG-UHFFFAOYSA-N
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Cite this record
CBID:320955 http://www.chembase.cn/molecule-320955.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(4-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)but-3-yn-1-ol
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IUPAC Traditional name
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4-(4-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)but-3-yn-1-ol
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Synonyms
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4-(4-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-3-butyn-1-ol
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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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14.311068
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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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1.7147781
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LogD (pH = 7.4)
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3.404339
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Log P
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3.8454208
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Molar Refractivity
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108.3816 cm3
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Polarizability
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42.29331 Å3
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Polar Surface Area
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52.15 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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3
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H Donor
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2
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Log P
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3.52
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LOG S
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-5.29
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Polar Surface Area
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52.15 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