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3-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
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ChemBase ID:
370293
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Molecular Formular:
C17H21N3O2S
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Molecular Mass:
331.43254
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Monoisotopic Mass:
331.13544793
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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
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Cite this record
CBID:370293 http://www.chembase.cn/molecule-370293.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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5-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
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Synonyms
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3-acetyl-N-[cyclohexyl(2-thienyl)methyl]-1H-pyrazole-5-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Polar Surface Area
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74.85 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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Acid pKa
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7.857884
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.0247953
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LogD (pH = 7.4)
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2.900505
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Log P
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3.02665
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Molar Refractivity
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90.5465 cm3
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Polarizability
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34.161118 Å3
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Polar Surface Area
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74.85 Å2
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Rotatable Bonds
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5
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H Acceptors
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3
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H Donor
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2
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Log P
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2.12
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LOG S
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-3.43
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent