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3-{[1-propyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
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ChemBase ID:
398892
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Molecular Formular:
C19H19N5O
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Molecular Mass:
333.38706
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Monoisotopic Mass:
333.15896025
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SMILES and InChIs
SMILES:
n1c(nn(c1CC1NC(=O)c2c1cccc2)CCC)c1ncccc1
Canonical SMILES:
CCCn1nc(nc1CC1NC(=O)c2c1cccc2)c1ccccn1
InChI:
InChI=1S/C19H19N5O/c1-2-11-24-17(22-18(23-24)15-9-5-6-10-20-15)12-16-13-7-3-4-8-14(13)19(25)21-16/h3-10,16H,2,11-12H2,1H3,(H,21,25)
InChIKey:
FIWVGWHNMBMZKA-UHFFFAOYSA-N
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Cite this record
CBID:398892 http://www.chembase.cn/molecule-398892.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[1-propyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
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IUPAC Traditional name
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3-{[2-propyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
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Synonyms
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3-[(1-propyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]isoindolin-1-one
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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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14.343859
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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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2.9393995
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LogD (pH = 7.4)
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2.9393995
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Log P
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2.9393997
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Molar Refractivity
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117.1292 cm3
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Polarizability
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36.46023 Å3
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Polar Surface Area
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72.7 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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4
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H Donor
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1
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Log P
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1.94
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LOG S
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-3.29
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Polar Surface Area
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72.7 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