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4-(5-ethylfuran-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole

ChemBase ID: 470719
Molecular Formular: C17H18N6O
Molecular Mass: 322.36442
Monoisotopic Mass: 322.15420923
SMILES and InChIs

SMILES:
c1(nnn(c1)CCCc1n2c(nn1)cccc2)c1oc(cc1)CC
Canonical SMILES:
CCc1ccc(o1)c1nnn(c1)CCCc1nnc2n1cccc2
InChI:
InChI=1S/C17H18N6O/c1-2-13-8-9-15(24-13)14-12-22(21-18-14)10-5-7-17-20-19-16-6-3-4-11-23(16)17/h3-4,6,8-9,11-12H,2,5,7,10H2,1H3
InChIKey:
YUBMHUAAWMLYET-UHFFFAOYSA-N

Cite this record

CBID:470719 http://www.chembase.cn/molecule-470719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-ethylfuran-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole
IUPAC Traditional name
4-(5-ethylfuran-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3-triazole
Synonyms
3-{3-[4-(5-ethyl-2-furyl)-1H-1,2,3-triazol-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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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) 1.9835719  LogD (pH = 7.4) 1.984786 
Log P 1.9848015  Molar Refractivity 103.6358 cm3
Polarizability 34.731846 Å3 Polar Surface Area 74.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.92  LOG S -4.04 
Polar Surface Area 74.04 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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