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4-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

ChemBase ID: 340917
Molecular Formular: C13H13N5
Molecular Mass: 239.27582
Monoisotopic Mass: 239.11709544
SMILES and InChIs

SMILES:
c1(n(ccn1)CCc1nc[nH]c1)c1ccncc1
Canonical SMILES:
n1ccc(cc1)c1nccn1CCc1c[nH]cn1
InChI:
InChI=1S/C13H13N5/c1-4-14-5-2-11(1)13-16-6-8-18(13)7-3-12-9-15-10-17-12/h1-2,4-6,8-10H,3,7H2,(H,15,17)
InChIKey:
BOVWPRORYZWWBC-UHFFFAOYSA-N

Cite this record

CBID:340917 http://www.chembase.cn/molecule-340917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine
IUPAC Traditional name
4-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}pyridine
Synonyms
4-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

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 14.434586  H Acceptors
H Donor LogD (pH = 5.5) -0.6109981 
LogD (pH = 7.4) 0.72084194  Log P 0.8100374 
Molar Refractivity 78.5988 cm3 Polarizability 26.444056 Å3
Polar Surface Area 59.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.05  LOG S -2.3 
Polar Surface Area 59.39 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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