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N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

ChemBase ID: 360287
Molecular Formular: C16H18F3N3O2
Molecular Mass: 341.3282296
Monoisotopic Mass: 341.13511149
SMILES and InChIs

SMILES:
c1(cn(nc1)C)CN(C(=O)c1cc(C(F)(F)F)ccc1)CCOC
Canonical SMILES:
COCCN(C(=O)c1cccc(c1)C(F)(F)F)Cc1cnn(c1)C
InChI:
InChI=1S/C16H18F3N3O2/c1-21-10-12(9-20-21)11-22(6-7-24-2)15(23)13-4-3-5-14(8-13)16(17,18)19/h3-5,8-10H,6-7,11H2,1-2H3
InChIKey:
BUUDPRIIUJSQRR-UHFFFAOYSA-N

Cite this record

CBID:360287 http://www.chembase.cn/molecule-360287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
IUPAC Traditional name
N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
Synonyms
N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 16787478 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)
H Acceptors H Donor
LogD (pH = 5.5) 2.254364  LogD (pH = 7.4) 2.2544434 
Log P 2.2544444  Molar Refractivity 95.463 cm3
Polarizability 30.547464 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.09  LOG S -3.47 
Polar Surface Area 47.36 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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