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1-ethyl-3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide

ChemBase ID: 322070
Molecular Formular: C23H25N3O2S
Molecular Mass: 407.5285
Monoisotopic Mass: 407.16674806
SMILES and InChIs

SMILES:
c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
Canonical SMILES:
CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1cc(nn1CC)C
InChI:
InChI=1S/C23H25N3O2S/c1-4-26-21(11-15(2)25-26)23(27)24-14-19-13-18-12-17(7-10-22(18)28-19)16-5-8-20(29-3)9-6-16/h5-12,19H,4,13-14H2,1-3H3,(H,24,27)
InChIKey:
SNSVBGULRWIKCV-UHFFFAOYSA-N

Cite this record

CBID:322070 http://www.chembase.cn/molecule-322070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
2-ethyl-5-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrazole-3-carboxamide
Synonyms
1-ethyl-3-methyl-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}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 14.405629  H Acceptors
H Donor LogD (pH = 5.5) 3.9026327 
LogD (pH = 7.4) 3.9027476  Log P 3.902749 
Molar Refractivity 129.5812 cm3 Polarizability 46.239357 Å3
Polar Surface Area 56.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.84  LOG S -7.65 
Polar Surface Area 56.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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