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4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-methanesulfonylpiperidine

ChemBase ID: 322209
Molecular Formular: C15H24N6O2S
Molecular Mass: 352.45506
Monoisotopic Mass: 352.16814504
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)Cn1c(ncc1)C)CC
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)S(=O)(=O)C)Cn1ccnc1C
InChI:
InChI=1S/C15H24N6O2S/c1-4-21-14(11-19-10-7-16-12(19)2)17-18-15(21)13-5-8-20(9-6-13)24(3,22)23/h7,10,13H,4-6,8-9,11H2,1-3H3
InChIKey:
LHPVJGXUTPXPLV-UHFFFAOYSA-N

Cite this record

CBID:322209 http://www.chembase.cn/molecule-322209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-methanesulfonylpiperidine
IUPAC Traditional name
4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-methanesulfonylpiperidine
Synonyms
4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(methylsulfonyl)piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) -2.17274  LogD (pH = 7.4) -1.3899603 
Log P -1.1676579  Molar Refractivity 93.1453 cm3
Polarizability 35.501755 Å3 Polar Surface Area 85.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.07  LOG S -3.14 
Polar Surface Area 85.91 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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