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N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
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ChemBase ID:
398878
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Molecular Formular:
C16H18N4O2
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Molecular Mass:
298.33972
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Monoisotopic Mass:
298.14297584
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SMILES and InChIs
SMILES:
C1(=O)NC(c2c1cccc2)CC(=O)NCc1n(nc(c1)C)C
Canonical SMILES:
O=C(CC1NC(=O)c2c1cccc2)NCc1cc(nn1C)C
InChI:
InChI=1S/C16H18N4O2/c1-10-7-11(20(2)19-10)9-17-15(21)8-14-12-5-3-4-6-13(12)16(22)18-14/h3-7,14H,8-9H2,1-2H3,(H,17,21)(H,18,22)
InChIKey:
BCOWOBOORLKCOF-UHFFFAOYSA-N
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Cite this record
CBID:398878 http://www.chembase.cn/molecule-398878.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
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IUPAC Traditional name
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N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
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Synonyms
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N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
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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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14.18343
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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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0.19314255
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LogD (pH = 7.4)
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0.19397976
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Log P
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0.19399051
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Molar Refractivity
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93.7458 cm3
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Polarizability
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30.94414 Å3
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Polar Surface Area
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76.02 Å2
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Rotatable Bonds
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4
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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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-0.73
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LOG S
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-2.06
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Polar Surface Area
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76.02 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent