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N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

ChemBase ID: 320511
Molecular Formular: C20H26N4O3S
Molecular Mass: 402.51044
Monoisotopic Mass: 402.17256171
SMILES and InChIs

SMILES:
c12c(nn(c1CCN(C2)C(=O)CSC)Cc1cc(OC)ccc1)C(=O)NCC
Canonical SMILES:
CSCC(=O)N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NCC
InChI:
InChI=1S/C20H26N4O3S/c1-4-21-20(26)19-16-12-23(18(25)13-28-3)9-8-17(16)24(22-19)11-14-6-5-7-15(10-14)27-2/h5-7,10H,4,8-9,11-13H2,1-3H3,(H,21,26)
InChIKey:
ARAGUWWFNVZGPT-UHFFFAOYSA-N

Cite this record

CBID:320511 http://www.chembase.cn/molecule-320511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
IUPAC Traditional name
N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
Synonyms
N-ethyl-1-(3-methoxybenzyl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.9935255  H Acceptors
H Donor LogD (pH = 5.5) 1.2979356 
LogD (pH = 7.4) 1.2979362  Log P 1.2979363 
Molar Refractivity 122.9805 cm3 Polarizability 42.143497 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.05  LOG S -4.68 
Polar Surface Area 76.46 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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