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1-(2-aminoethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 322568
Molecular Formular: C18H17F3N6O2
Molecular Mass: 406.3617896
Monoisotopic Mass: 406.13650847
SMILES and InChIs

SMILES:
c1(nnn(c1)CCN)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
Canonical SMILES:
NCCn1nnc(c1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C18H17F3N6O2/c19-18(20,21)13-4-1-5-14(9-13)29-17-12(3-2-7-23-17)10-24-16(28)15-11-27(8-6-22)26-25-15/h1-5,7,9,11H,6,8,10,22H2,(H,24,28)
InChIKey:
SXQPMKRLYUOTRJ-UHFFFAOYSA-N

Cite this record

CBID:322568 http://www.chembase.cn/molecule-322568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminoethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
1-(2-aminoethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
Synonyms
1-(2-aminoethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11309684 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 11.578079  H Acceptors
H Donor LogD (pH = 5.5) -0.837205 
LogD (pH = 7.4) -0.008886628  Log P 2.0552673 
Molar Refractivity 109.855 cm3 Polarizability 36.29452 Å3
Polar Surface Area 107.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.07  LOG S -3.41 
Polar Surface Area 107.95 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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