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2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

ChemBase ID: 323484
Molecular Formular: C14H13ClN4
Molecular Mass: 272.73282
Monoisotopic Mass: 272.08287412
SMILES and InChIs

SMILES:
c1(n(ccn1)CCc1nc[nH]c1)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)c1nccn1CCc1c[nH]cn1
InChI:
InChI=1S/C14H13ClN4/c15-12-3-1-2-11(8-12)14-17-5-7-19(14)6-4-13-9-16-10-18-13/h1-3,5,7-10H,4,6H2,(H,16,18)
InChIKey:
FRVGFJBFXLZRPK-UHFFFAOYSA-N

Cite this record

CBID:323484 http://www.chembase.cn/molecule-323484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole
IUPAC Traditional name
2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]imidazole
Synonyms
2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11440350 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.4345875  H Acceptors
H Donor LogD (pH = 5.5) 1.2089529 
LogD (pH = 7.4) 2.5413666  Log P 2.6317544 
Molar Refractivity 85.5605 cm3 Polarizability 29.202787 Å3
Polar Surface Area 46.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -2.99 
Polar Surface Area 46.5 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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