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3-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-ethyl-4H-1,2,4-triazole

ChemBase ID: 420307
Molecular Formular: C22H27N7
Molecular Mass: 389.49668
Monoisotopic Mass: 389.2327939
SMILES and InChIs

SMILES:
n1c(c(n(c1)CCc1n(cnn1)CC)CCn1nc(cc1C)C)c1ccccc1
Canonical SMILES:
CCn1cnnc1CCn1cnc(c1CCn1nc(cc1C)C)c1ccccc1
InChI:
InChI=1S/C22H27N7/c1-4-27-16-24-25-21(27)11-12-28-15-23-22(19-8-6-5-7-9-19)20(28)10-13-29-18(3)14-17(2)26-29/h5-9,14-16H,4,10-13H2,1-3H3
InChIKey:
GJNNCFOSCFRTKB-UHFFFAOYSA-N

Cite this record

CBID:420307 http://www.chembase.cn/molecule-420307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-ethyl-4H-1,2,4-triazole
IUPAC Traditional name
3-(2-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}ethyl)-4-ethyl-1,2,4-triazole
Synonyms
3-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-ethyl-4H-1,2,4-triazole

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) 1.5641768  LogD (pH = 7.4) 2.093409 
Log P 2.1109676  Molar Refractivity 128.1291 cm3
Polarizability 44.203186 Å3 Polar Surface Area 66.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.33  LOG S -3.17 
Polar Surface Area 66.35 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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