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(1S)-2-(1H-imidazol-4-yl)-1-[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]ethan-1-amine

ChemBase ID: 865802
Molecular Formular: C18H22N6O
Molecular Mass: 338.40688
Monoisotopic Mass: 338.18550935
SMILES and InChIs

SMILES:
c1(nc(nn1c1ccccc1)C1CCOCC1)[C@H](Cc1nc[nH]c1)N
Canonical SMILES:
N[C@H](c1nc(nn1c1ccccc1)C1CCOCC1)Cc1c[nH]cn1
InChI:
InChI=1S/C18H22N6O/c19-16(10-14-11-20-12-21-14)18-22-17(13-6-8-25-9-7-13)23-24(18)15-4-2-1-3-5-15/h1-5,11-13,16H,6-10,19H2,(H,20,21)/t16-/m0/s1
InChIKey:
KLRNYNLWBSRFPJ-INIZCTEOSA-N

Cite this record

CBID:865802 http://www.chembase.cn/molecule-865802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-2-(1H-imidazol-4-yl)-1-[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]ethan-1-amine
IUPAC Traditional name
(1S)-2-(1H-imidazol-4-yl)-1-[5-(oxan-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethanamine
Synonyms
(1S)-2-(1H-imidazol-4-yl)-1-[1-phenyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine

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)
Acid pKa 14.331789  H Acceptors
H Donor LogD (pH = 5.5) -1.4758155 
LogD (pH = 7.4) 0.80827594  Log P 1.5041482 
Molar Refractivity 96.2592 cm3 Polarizability 37.151115 Å3
Polar Surface Area 94.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.08  LOG S -1.58 
Polar Surface Area 94.64 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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