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4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)quinoline

ChemBase ID: 470502
Molecular Formular: C18H21N5
Molecular Mass: 307.39284
Monoisotopic Mass: 307.1796957
SMILES and InChIs

SMILES:
c1(nnn(c1)C[C@@H]1N(CCC1)CC)c1c2c(ncc1)cccc2
Canonical SMILES:
CCN1CCC[C@@H]1Cn1nnc(c1)c1ccnc2c1cccc2
InChI:
InChI=1S/C18H21N5/c1-2-22-11-5-6-14(22)12-23-13-18(20-21-23)16-9-10-19-17-8-4-3-7-15(16)17/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3/t14-/m1/s1
InChIKey:
LWANJOJKDSPSOW-CQSZACIVSA-N

Cite this record

CBID:470502 http://www.chembase.cn/molecule-470502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)quinoline
IUPAC Traditional name
4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1,2,3-triazol-4-yl)quinoline
Synonyms
4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)quinoline

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.33979765  LogD (pH = 7.4) 0.9293453 
Log P 3.0519774  Molar Refractivity 101.9828 cm3
Polarizability 37.53115 Å3 Polar Surface Area 46.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.31  LOG S -2.41 
Polar Surface Area 46.84 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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