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N-(5-methyl-1H-pyrazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

ChemBase ID: 470455
Molecular Formular: C13H16N4OS
Molecular Mass: 276.35734
Monoisotopic Mass: 276.10448215
SMILES and InChIs

SMILES:
s1c(C(=O)Nc2n[nH]c(c2)C)ccc1C1NCCC1
Canonical SMILES:
O=C(c1ccc(s1)C1CCCN1)Nc1n[nH]c(c1)C
InChI:
InChI=1S/C13H16N4OS/c1-8-7-12(17-16-8)15-13(18)11-5-4-10(19-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H2,15,16,17,18)
InChIKey:
PSSBMWJKPOODDV-UHFFFAOYSA-N

Cite this record

CBID:470455 http://www.chembase.cn/molecule-470455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-methyl-1H-pyrazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
IUPAC Traditional name
N-(5-methyl-1H-pyrazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
Synonyms
N-(5-methyl-1H-pyrazol-3-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.455844  H Acceptors
H Donor LogD (pH = 5.5) -0.91993815 
LogD (pH = 7.4) 0.2694266  Log P 2.2325675 
Molar Refractivity 77.8753 cm3 Polarizability 28.368395 Å3
Polar Surface Area 69.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -2.55 
Polar Surface Area 69.81 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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