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

ChemBase ID: 323448
Molecular Formular: C12H13N5O
Molecular Mass: 243.26452
Monoisotopic Mass: 243.11201006
SMILES and InChIs

SMILES:
c1(c2n(Cc3onc(c3)C)ccn2)c(nc[nH]1)C
Canonical SMILES:
Cc1noc(c1)Cn1ccnc1c1[nH]cnc1C
InChI:
InChI=1S/C12H13N5O/c1-8-5-10(18-16-8)6-17-4-3-13-12(17)11-9(2)14-7-15-11/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKey:
FXSXJUZUMRWYNA-UHFFFAOYSA-N

Cite this record

CBID:323448 http://www.chembase.cn/molecule-323448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
IUPAC Traditional name
3-methyl-5-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-1,2-oxazole
Synonyms
5'-methyl-1-[(3-methylisoxazol-5-yl)methyl]-1H,3'H-2,4'-biimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11435945 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.181345  H Acceptors
H Donor LogD (pH = 5.5) -0.33743718 
LogD (pH = 7.4) 0.16317879  Log P 0.17651318 
Molar Refractivity 76.9585 cm3 Polarizability 25.098978 Å3
Polar Surface Area 72.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.62  LOG S -1.5 
Polar Surface Area 72.53 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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