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4-benzyl-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
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ChemBase ID:
470539
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Molecular Formular:
C21H26N4O
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Molecular Mass:
350.45734
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Monoisotopic Mass:
350.21066147
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SMILES and InChIs
SMILES:
n12c(cc(nc1ccn2)CCC)N1CCC(CC1)(Cc1ccccc1)O
Canonical SMILES:
CCCc1cc(N2CCC(CC2)(O)Cc2ccccc2)n2c(n1)ccn2
InChI:
InChI=1S/C21H26N4O/c1-2-6-18-15-20(25-19(23-18)9-12-22-25)24-13-10-21(26,11-14-24)16-17-7-4-3-5-8-17/h3-5,7-9,12,15,26H,2,6,10-11,13-14,16H2,1H3
InChIKey:
VKQRSCFAJKOXSS-UHFFFAOYSA-N
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Cite this record
CBID:470539 http://www.chembase.cn/molecule-470539.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-benzyl-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
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IUPAC Traditional name
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4-benzyl-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
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Synonyms
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4-benzyl-1-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-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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14.581805
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.3816984
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LogD (pH = 7.4)
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3.3817441
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Log P
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3.3817449
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Molar Refractivity
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114.2564 cm3
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Polarizability
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39.42473 Å3
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Polar Surface Area
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53.66 Å2
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Rotatable Bonds
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5
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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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3.72
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LOG S
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-4.93
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Polar Surface Area
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53.66 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent