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2-[2-methyl-4-(1H-pyrazol-3-yl)phenoxy]acetamide

ChemBase ID: 320040
Molecular Formular: C12H13N3O2
Molecular Mass: 231.25052
Monoisotopic Mass: 231.10077667
SMILES and InChIs

SMILES:
n1c(c2cc(c(OCC(=O)N)cc2)C)cc[nH]1
Canonical SMILES:
NC(=O)COc1ccc(cc1C)c1n[nH]cc1
InChI:
InChI=1S/C12H13N3O2/c1-8-6-9(10-4-5-14-15-10)2-3-11(8)17-7-12(13)16/h2-6H,7H2,1H3,(H2,13,16)(H,14,15)
InChIKey:
FRCGMJQDDFBSIW-UHFFFAOYSA-N

Cite this record

CBID:320040 http://www.chembase.cn/molecule-320040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-methyl-4-(1H-pyrazol-3-yl)phenoxy]acetamide
IUPAC Traditional name
2-[2-methyl-4-(1H-pyrazol-3-yl)phenoxy]acetamide
Synonyms
2-[2-methyl-4-(1H-pyrazol-3-yl)phenoxy]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.772514  H Acceptors
H Donor LogD (pH = 5.5) 1.3370949 
LogD (pH = 7.4) 1.3372937  Log P 1.3372964 
Molar Refractivity 63.9208 cm3 Polarizability 25.409775 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.36  LOG S -2.05 
Polar Surface Area 81.0 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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