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N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methyl-1-benzofuran-2-carboxamide
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ChemBase ID:
360171
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Molecular Formular:
C17H17N3O2
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Molecular Mass:
295.33578
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Monoisotopic Mass:
295.1320768
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SMILES and InChIs
SMILES:
c1(oc2c(c1)cc(cc2)C)C(=O)NCc1n[nH]c2c1CCC2
Canonical SMILES:
Cc1ccc2c(c1)cc(o2)C(=O)NCc1n[nH]c2c1CCC2
InChI:
InChI=1S/C17H17N3O2/c1-10-5-6-15-11(7-10)8-16(22-15)17(21)18-9-14-12-3-2-4-13(12)19-20-14/h5-8H,2-4,9H2,1H3,(H,18,21)(H,19,20)
InChIKey:
VQDSISRVXLLKSA-UHFFFAOYSA-N
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Cite this record
CBID:360171 http://www.chembase.cn/molecule-360171.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methyl-1-benzofuran-2-carboxamide
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IUPAC Traditional name
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N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methyl-1-benzofuran-2-carboxamide
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Synonyms
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5-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1-benzofuran-2-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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14.3065815
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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2.5219038
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LogD (pH = 7.4)
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2.5220149
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Log P
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2.5220163
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Molar Refractivity
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84.4834 cm3
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Polarizability
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32.186657 Å3
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Polar Surface Area
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70.92 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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2.54
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LOG S
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-3.52
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Polar Surface Area
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70.92 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent