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N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 460271
Molecular Formular: C17H17F3N6O
Molecular Mass: 378.3516896
Monoisotopic Mass: 378.14159385
SMILES and InChIs

SMILES:
c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCn1c(ncc1)C
Canonical SMILES:
O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCn1ccnc1C
InChI:
InChI=1S/C17H17F3N6O/c1-12-21-5-7-25(12)8-6-22-16(27)15-11-26(24-23-15)10-13-3-2-4-14(9-13)17(18,19)20/h2-5,7,9,11H,6,8,10H2,1H3,(H,22,27)
InChIKey:
UDHBYAPJVGRPEY-UHFFFAOYSA-N

Cite this record

CBID:460271 http://www.chembase.cn/molecule-460271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N-[2-(2-methylimidazol-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
Synonyms
N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 11.702391  H Acceptors
H Donor LogD (pH = 5.5) 1.1010115 
LogD (pH = 7.4) 1.8713185  Log P 2.11271 
Molar Refractivity 103.889 cm3 Polarizability 33.522167 Å3
Polar Surface Area 77.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.6  LOG S -5.86 
Polar Surface Area 77.63 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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