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2-(2-butyl-1H-imidazol-4-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole

ChemBase ID: 370048
Molecular Formular: C17H24N6
Molecular Mass: 312.41266
Monoisotopic Mass: 312.2062448
SMILES and InChIs

SMILES:
c1(c2n(ccn2)C(CCn2nccc2)C)nc([nH]c1)CCCC
Canonical SMILES:
CCCCc1[nH]cc(n1)c1nccn1C(CCn1cccn1)C
InChI:
InChI=1S/C17H24N6/c1-3-4-6-16-19-13-15(21-16)17-18-9-12-23(17)14(2)7-11-22-10-5-8-20-22/h5,8-10,12-14H,3-4,6-7,11H2,1-2H3,(H,19,21)
InChIKey:
RAMFEXFXGWFBDY-UHFFFAOYSA-N

Cite this record

CBID:370048 http://www.chembase.cn/molecule-370048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-butyl-1H-imidazol-4-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole
IUPAC Traditional name
2-(2-butyl-1H-imidazol-4-yl)-1-[4-(pyrazol-1-yl)butan-2-yl]imidazole
Synonyms
2'-butyl-1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H,1'H-2,4'-biimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.685612  H Acceptors
H Donor LogD (pH = 5.5) 2.4433737 
LogD (pH = 7.4) 2.782722  Log P 2.7894561 
Molar Refractivity 112.1401 cm3 Polarizability 35.128807 Å3
Polar Surface Area 64.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.27  LOG S -3.42 
Polar Surface Area 64.32 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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