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3-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

ChemBase ID: 341017
Molecular Formular: C20H28N4O
Molecular Mass: 340.46252
Monoisotopic Mass: 340.22631154
SMILES and InChIs

SMILES:
c1([nH]nc(c1C)CC)C(=O)NCCN1CC(c2c(C)cccc2)CC1
Canonical SMILES:
CCc1n[nH]c(c1C)C(=O)NCCN1CCC(C1)c1ccccc1C
InChI:
InChI=1S/C20H28N4O/c1-4-18-15(3)19(23-22-18)20(25)21-10-12-24-11-9-16(13-24)17-8-6-5-7-14(17)2/h5-8,16H,4,9-13H2,1-3H3,(H,21,25)(H,22,23)
InChIKey:
DTHSNLWJSXYDEP-UHFFFAOYSA-N

Cite this record

CBID:341017 http://www.chembase.cn/molecule-341017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
IUPAC Traditional name
5-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2H-pyrazole-3-carboxamide
Synonyms
3-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

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 11.816099  H Acceptors
H Donor LogD (pH = 5.5) 0.22796878 
LogD (pH = 7.4) 1.9883063  Log P 3.053715 
Molar Refractivity 103.0255 cm3 Polarizability 38.471684 Å3
Polar Surface Area 61.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.99  LOG S -3.38 
Polar Surface Area 61.02 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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