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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
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ChemBase ID:
460271
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Molecular Formular:
C17H17F3N6O
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Molecular Mass:
378.3516896
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Monoisotopic Mass:
378.14159385
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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
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Cite this record
CBID:460271 http://www.chembase.cn/molecule-460271.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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N-[2-(2-methylimidazol-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
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Synonyms
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N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.702391
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.1010115
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LogD (pH = 7.4)
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1.8713185
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Log P
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2.11271
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Molar Refractivity
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103.889 cm3
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Polarizability
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33.522167 Å3
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Polar Surface Area
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77.63 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.6
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LOG S
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-5.86
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Polar Surface Area
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77.63 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent