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3-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

ChemBase ID: 370293
Molecular Formular: C17H21N3O2S
Molecular Mass: 331.43254
Monoisotopic Mass: 331.13544793
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)C(=O)C)C(=O)NC(c1sccc1)C1CCCCC1
Canonical SMILES:
O=C(c1[nH]nc(c1)C(=O)C)NC(c1cccs1)C1CCCCC1
InChI:
InChI=1S/C17H21N3O2S/c1-11(21)13-10-14(20-19-13)17(22)18-16(15-8-5-9-23-15)12-6-3-2-4-7-12/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,22)(H,19,20)
InChIKey:
ZBCBVMKIDHNRQZ-UHFFFAOYSA-N

Cite this record

CBID:370293 http://www.chembase.cn/molecule-370293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
IUPAC Traditional name
5-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
Synonyms
3-acetyl-N-[cyclohexyl(2-thienyl)methyl]-1H-pyrazole-5-carboxamide

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)
Polar Surface Area 74.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 7.857884 
H Acceptors H Donor
LogD (pH = 5.5) 3.0247953  LogD (pH = 7.4) 2.900505 
Log P 3.02665  Molar Refractivity 90.5465 cm3
Polarizability 34.161118 Å3
Polar Surface Area 74.85 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.12  LOG S -3.43 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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