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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

ChemBase ID: 398892
Molecular Formular: C19H19N5O
Molecular Mass: 333.38706
Monoisotopic Mass: 333.15896025
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

Cite this record

CBID:398892 http://www.chembase.cn/molecule-398892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[1-propyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
IUPAC Traditional name
3-{[2-propyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
Synonyms
3-[(1-propyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]isoindolin-1-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22571914 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.343859  H Acceptors
H Donor LogD (pH = 5.5) 2.9393995 
LogD (pH = 7.4) 2.9393995  Log P 2.9393997 
Molar Refractivity 117.1292 cm3 Polarizability 36.46023 Å3
Polar Surface Area 72.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.94  LOG S -3.29 
Polar Surface Area 72.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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