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2-(2-chloro-4-fluorophenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one

ChemBase ID: 866299
Molecular Formular: C15H16ClFN4O
Molecular Mass: 322.7651432
Monoisotopic Mass: 322.09966705
SMILES and InChIs

SMILES:
c1(nc(n[nH]1)C)C1N(C(=O)Cc2c(cc(cc2)F)Cl)CCC1
Canonical SMILES:
Fc1ccc(c(c1)Cl)CC(=O)N1CCCC1c1[nH]nc(n1)C
InChI:
InChI=1S/C15H16ClFN4O/c1-9-18-15(20-19-9)13-3-2-6-21(13)14(22)7-10-4-5-11(17)8-12(10)16/h4-5,8,13H,2-3,6-7H2,1H3,(H,18,19,20)
InChIKey:
AUODYHKUWIIXLM-UHFFFAOYSA-N

Cite this record

CBID:866299 http://www.chembase.cn/molecule-866299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4-fluorophenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one
IUPAC Traditional name
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
Synonyms
5-{1-[(2-chloro-4-fluorophenyl)acetyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

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 8.336033  H Acceptors
H Donor LogD (pH = 5.5) 2.627409 
LogD (pH = 7.4) 2.5818732  Log P 2.6280742 
Molar Refractivity 82.7142 cm3 Polarizability 30.771755 Å3
Polar Surface Area 61.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.01  LOG S -2.42 
Polar Surface Area 61.88 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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