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

ChemBase ID: 321987
Molecular Formular: C14H18ClN3OS
Molecular Mass: 311.83022
Monoisotopic Mass: 311.08591089
SMILES and InChIs

SMILES:
c1(n(nc(c1)C(C)C)CC)C(=O)NCc1sc(cc1)Cl
Canonical SMILES:
CCn1nc(cc1C(=O)NCc1ccc(s1)Cl)C(C)C
InChI:
InChI=1S/C14H18ClN3OS/c1-4-18-12(7-11(17-18)9(2)3)14(19)16-8-10-5-6-13(15)20-10/h5-7,9H,4,8H2,1-3H3,(H,16,19)
InChIKey:
GHKIHAXGLURAMS-UHFFFAOYSA-N

Cite this record

CBID:321987 http://www.chembase.cn/molecule-321987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
Synonyms
N-[(5-chloro-2-thienyl)methyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11225700 external link Add to cart
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 14.232558  H Acceptors
H Donor LogD (pH = 5.5) 3.5344474 
LogD (pH = 7.4) 3.5345178  Log P 3.5345187 
Molar Refractivity 92.8227 cm3 Polarizability 31.086052 Å3
Polar Surface Area 46.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.89  LOG S -3.94 
Polar Surface Area 46.92 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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