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N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2,2-dimethyloxane-4-carboxamide

ChemBase ID: 340295
Molecular Formular: C24H33FN4O2S
Molecular Mass: 460.6078232
Monoisotopic Mass: 460.23082554
SMILES and InChIs

SMILES:
n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCC1CCCCC1)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCC1CCCCC1
InChI:
InChI=1S/C24H33FN4O2S/c1-24(2)14-18(12-13-31-24)22(30)26-15-21-27-28-23(32-16-17-6-4-3-5-7-17)29(21)20-10-8-19(25)9-11-20/h8-11,17-18H,3-7,12-16H2,1-2H3,(H,26,30)
InChIKey:
SEENYGAAJXWQQT-UHFFFAOYSA-N

Cite this record

CBID:340295 http://www.chembase.cn/molecule-340295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2,2-dimethyloxane-4-carboxamide
IUPAC Traditional name
N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2,2-dimethyloxane-4-carboxamide
Synonyms
N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13852615 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 12.839366  H Acceptors
H Donor LogD (pH = 5.5) 4.3775573 
LogD (pH = 7.4) 4.3775706  Log P 4.377572 
Molar Refractivity 137.5173 cm3 Polarizability 49.173622 Å3
Polar Surface Area 69.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.47  LOG S -7.08 
Polar Surface Area 69.04 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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