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N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
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ChemBase ID:
370908
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Molecular Formular:
C19H25N3O2
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Molecular Mass:
327.4207
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Monoisotopic Mass:
327.19467706
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SMILES and InChIs
SMILES:
c1(n[nH]c2c1CCC2)C(=O)N(Cc1ccc(cc1)OC)CC(C)C
Canonical SMILES:
COc1ccc(cc1)CN(C(=O)c1n[nH]c2c1CCC2)CC(C)C
InChI:
InChI=1S/C19H25N3O2/c1-13(2)11-22(12-14-7-9-15(24-3)10-8-14)19(23)18-16-5-4-6-17(16)20-21-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKey:
YXULRGUWUBOOGJ-UHFFFAOYSA-N
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Cite this record
CBID:370908 http://www.chembase.cn/molecule-370908.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
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IUPAC Traditional name
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N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
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Synonyms
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N-isobutyl-N-(4-methoxybenzyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-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)
Acid pKa
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13.922626
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.544153
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LogD (pH = 7.4)
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3.5441566
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Log P
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3.5441568
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Molar Refractivity
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95.9779 cm3
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Polarizability
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35.933613 Å3
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.46
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LOG S
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-4.54
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent