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[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl][(4-methoxynaphthalen-1-yl)methyl]methylamine

ChemBase ID: 320210
Molecular Formular: C26H27FN4OS
Molecular Mass: 462.5821832
Monoisotopic Mass: 462.18896072
SMILES and InChIs

SMILES:
n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c2c(c(cc1)OC)cccc2)C)CC=C
Canonical SMILES:
C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccc(c2c1cccc2)OC)C
InChI:
InChI=1S/C26H27FN4OS/c1-4-14-31-25(28-29-26(31)33-18-19-8-7-9-21(27)15-19)17-30(2)16-20-12-13-24(32-3)23-11-6-5-10-22(20)23/h4-13,15H,1,14,16-18H2,2-3H3
InChIKey:
UTQFRTJQBVIUOS-UHFFFAOYSA-N

Cite this record

CBID:320210 http://www.chembase.cn/molecule-320210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl][(4-methoxynaphthalen-1-yl)methyl]methylamine
IUPAC Traditional name
[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl][(4-methoxynaphthalen-1-yl)methyl]methylamine
Synonyms
({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)[(4-methoxy-1-naphthyl)methyl]methylamine

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)
H Acceptors H Donor
LogD (pH = 5.5) 4.229177  LogD (pH = 7.4) 5.4091315 
Log P 5.495956  Molar Refractivity 135.7945 cm3
Polarizability 52.37978 Å3 Polar Surface Area 43.18 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.1  LOG S -6.13 
Polar Surface Area 43.18 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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