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5-{5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

ChemBase ID: 340093
Molecular Formular: C19H21N7O
Molecular Mass: 363.41634
Monoisotopic Mass: 363.18075833
SMILES and InChIs

SMILES:
n1c(c2nnn(c2)CCC2CCCCC2)onc1c1cc2nc[nH]c2cc1
Canonical SMILES:
C1CCC(CC1)CCn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
InChI:
InChI=1S/C19H21N7O/c1-2-4-13(5-3-1)8-9-26-11-17(23-25-26)19-22-18(24-27-19)14-6-7-15-16(10-14)21-12-20-15/h6-7,10-13H,1-5,8-9H2,(H,20,21)
InChIKey:
OHGVGROFPKMRMX-UHFFFAOYSA-N

Cite this record

CBID:340093 http://www.chembase.cn/molecule-340093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
IUPAC Traditional name
5-{5-[1-(2-cyclohexylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
Synonyms
5-{5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

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 11.503  H Acceptors
H Donor LogD (pH = 5.5) 3.8303437 
LogD (pH = 7.4) 4.0801196  Log P 4.0848675 
Molar Refractivity 133.4087 cm3 Polarizability 40.19694 Å3
Polar Surface Area 98.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.83  LOG S -5.12 
Polar Surface Area 98.31 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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