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[5-(1-benzothiophen-2-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
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ChemBase ID:
320577
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Molecular Formular:
C18H21N3OS
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Molecular Mass:
327.44384
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Monoisotopic Mass:
327.14053331
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SMILES and InChIs
SMILES:
c12c(n(nc1CO)CC)CCN(C2)Cc1sc2c(c1)cccc2
Canonical SMILES:
OCc1nn(c2c1CN(CC2)Cc1cc2c(s1)cccc2)CC
InChI:
InChI=1S/C18H21N3OS/c1-2-21-17-7-8-20(11-15(17)16(12-22)19-21)10-14-9-13-5-3-4-6-18(13)23-14/h3-6,9,22H,2,7-8,10-12H2,1H3
InChIKey:
INOIQOLNKWAINM-UHFFFAOYSA-N
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Cite this record
CBID:320577 http://www.chembase.cn/molecule-320577.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[5-(1-benzothiophen-2-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
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IUPAC Traditional name
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[5-(1-benzothiophen-2-ylmethyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
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Synonyms
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[5-(1-benzothien-2-ylmethyl)-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol
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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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14.012166
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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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0.40453833
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LogD (pH = 7.4)
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2.0739567
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Log P
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2.4775581
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Molar Refractivity
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105.5807 cm3
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Polarizability
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37.037952 Å3
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Polar Surface Area
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41.29 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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3.13
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LOG S
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-3.25
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Polar Surface Area
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41.29 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