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N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide

ChemBase ID: 340139
Molecular Formular: C13H16N4O
Molecular Mass: 244.29234
Monoisotopic Mass: 244.13241115
SMILES and InChIs

SMILES:
c1(c([nH]nc1C)C)c1ncc(CNC(=O)C)cc1
Canonical SMILES:
CC(=O)NCc1ccc(nc1)c1c(C)n[nH]c1C
InChI:
InChI=1S/C13H16N4O/c1-8-13(9(2)17-16-8)12-5-4-11(7-15-12)6-14-10(3)18/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)
InChIKey:
KFOQTXWEOSSYES-UHFFFAOYSA-N

Cite this record

CBID:340139 http://www.chembase.cn/molecule-340139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide
IUPAC Traditional name
N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide
Synonyms
N-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13830041 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 14.382961  H Acceptors
H Donor LogD (pH = 5.5) 0.36590493 
LogD (pH = 7.4) 0.36834833  Log P 0.3683796 
Molar Refractivity 70.0111 cm3 Polarizability 27.445917 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.37  LOG S -1.3 
Polar Surface Area 70.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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