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N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
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ChemBase ID:
322376
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Molecular Formular:
C21H26N4O2
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Molecular Mass:
366.45674
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Monoisotopic Mass:
366.20557609
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SMILES and InChIs
SMILES:
c1(c(n(nc1C)CC)C)CNC(=O)c1cc(no1)CC(c1ccccc1)C
Canonical SMILES:
CCn1nc(c(c1C)CNC(=O)c1onc(c1)CC(c1ccccc1)C)C
InChI:
InChI=1S/C21H26N4O2/c1-5-25-16(4)19(15(3)23-25)13-22-21(26)20-12-18(24-27-20)11-14(2)17-9-7-6-8-10-17/h6-10,12,14H,5,11,13H2,1-4H3,(H,22,26)
InChIKey:
RNDOVIMAAWZIEL-UHFFFAOYSA-N
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Cite this record
CBID:322376 http://www.chembase.cn/molecule-322376.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
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IUPAC Traditional name
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N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
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Synonyms
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N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylpropyl)-5-isoxazolecarboxamide
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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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11.360265
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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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2.867533
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LogD (pH = 7.4)
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2.8694124
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Log P
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2.8694792
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Molar Refractivity
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117.8214 cm3
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Polarizability
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39.486004 Å3
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Polar Surface Area
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72.95 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.31
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LOG S
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-6.43
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Polar Surface Area
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72.95 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