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N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-methoxyphenyl)propanamide

ChemBase ID: 460218
Molecular Formular: C28H29FN4O2S
Molecular Mass: 504.6188632
Monoisotopic Mass: 504.19952541
SMILES and InChIs

SMILES:
n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCc1c(C)cccc1)c1ccc(cc1)F
Canonical SMILES:
COc1ccccc1CCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
InChI:
InChI=1S/C28H29FN4O2S/c1-20-7-3-4-9-22(20)19-36-28-32-31-26(33(28)24-14-12-23(29)13-15-24)17-18-30-27(34)16-11-21-8-5-6-10-25(21)35-2/h3-10,12-15H,11,16-19H2,1-2H3,(H,30,34)
InChIKey:
DUNIPFIDIUAULS-UHFFFAOYSA-N

Cite this record

CBID:460218 http://www.chembase.cn/molecule-460218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-methoxyphenyl)propanamide
IUPAC Traditional name
N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-3-(2-methoxyphenyl)propanamide
Synonyms
N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3-(2-methoxyphenyl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.818341  H Acceptors
H Donor LogD (pH = 5.5) 5.7412496 
LogD (pH = 7.4) 5.7412753  Log P 5.741276 
Molar Refractivity 154.1039 cm3 Polarizability 54.97919 Å3
Polar Surface Area 69.04 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.02  LOG S -8.33 
Polar Surface Area 69.04 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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