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1-ethyl-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

ChemBase ID: 341079
Molecular Formular: C21H28N4O
Molecular Mass: 352.47322
Monoisotopic Mass: 352.22631154
SMILES and InChIs

SMILES:
c1(C(=O)N(C(c2[nH]c3c(c2)cccc3)C)C)n(nc(c1)CC(C)C)CC
Canonical SMILES:
CCn1nc(cc1C(=O)N(C(c1cc2c([nH]1)cccc2)C)C)CC(C)C
InChI:
InChI=1S/C21H28N4O/c1-6-25-20(13-17(23-25)11-14(2)3)21(26)24(5)15(4)19-12-16-9-7-8-10-18(16)22-19/h7-10,12-15,22H,6,11H2,1-5H3
InChIKey:
RLDGPBITUXBAGS-UHFFFAOYSA-N

Cite this record

CBID:341079 http://www.chembase.cn/molecule-341079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
2-ethyl-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
Synonyms
1-ethyl-N-[1-(1H-indol-2-yl)ethyl]-3-isobutyl-N-methyl-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 15.578155  H Acceptors
H Donor LogD (pH = 5.5) 3.6991339 
LogD (pH = 7.4) 3.6992114  Log P 3.6992123 
Molar Refractivity 116.8227 cm3 Polarizability 41.202087 Å3
Polar Surface Area 53.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.63  LOG S -4.02 
Polar Surface Area 53.92 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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