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N-{2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

ChemBase ID: 370721
Molecular Formular: C20H19FN4O
Molecular Mass: 350.3894632
Monoisotopic Mass: 350.15428947
SMILES and InChIs

SMILES:
n1(c(ncn1)CCNC(=O)c1c(F)cccc1)C1Cc2c(C1)cccc2
Canonical SMILES:
O=C(c1ccccc1F)NCCc1ncnn1C1Cc2c(C1)cccc2
InChI:
InChI=1S/C20H19FN4O/c21-18-8-4-3-7-17(18)20(26)22-10-9-19-23-13-24-25(19)16-11-14-5-1-2-6-15(14)12-16/h1-8,13,16H,9-12H2,(H,22,26)
InChIKey:
IRJIPMPLSHLFLI-UHFFFAOYSA-N

Cite this record

CBID:370721 http://www.chembase.cn/molecule-370721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide
IUPAC Traditional name
N-{2-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
Synonyms
N-{2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

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 13.260635  H Acceptors
H Donor LogD (pH = 5.5) 3.0789587 
LogD (pH = 7.4) 3.079045  Log P 3.0790467 
Molar Refractivity 109.3134 cm3 Polarizability 36.186657 Å3
Polar Surface Area 59.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -3.71 
Polar Surface Area 59.81 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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