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2-butyl-4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

ChemBase ID: 398788
Molecular Formular: C18H24FN3
Molecular Mass: 301.4016632
Monoisotopic Mass: 301.195426
SMILES and InChIs

SMILES:
n1c(c[nH]c1CCCC)CN1CC(c2c(F)cccc2)CC1
Canonical SMILES:
CCCCc1[nH]cc(n1)CN1CCC(C1)c1ccccc1F
InChI:
InChI=1S/C18H24FN3/c1-2-3-8-18-20-11-15(21-18)13-22-10-9-14(12-22)16-6-4-5-7-17(16)19/h4-7,11,14H,2-3,8-10,12-13H2,1H3,(H,20,21)
InChIKey:
HJWFSOGZSDZKLG-UHFFFAOYSA-N

Cite this record

CBID:398788 http://www.chembase.cn/molecule-398788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-butyl-4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
IUPAC Traditional name
2-butyl-4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
Synonyms
2-butyl-4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}-1H-imidazole

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 13.286645  H Acceptors
H Donor LogD (pH = 5.5) 1.4321502 
LogD (pH = 7.4) 3.0707917  Log P 3.6376586 
Molar Refractivity 87.6269 cm3 Polarizability 33.599094 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -2.62 
Polar Surface Area 31.92 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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