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N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
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ChemBase ID:
410354
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Molecular Formular:
C24H30N6O2
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Molecular Mass:
434.534
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Monoisotopic Mass:
434.24302423
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SMILES and InChIs
SMILES:
c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCc1c([nH]nc1C)C
Canonical SMILES:
O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCc1c(C)n[nH]c1C
InChI:
InChI=1S/C24H30N6O2/c1-18-21(19(2)28-27-18)15-25-24(31)22-17-32-23(26-22)16-30-13-11-29(12-14-30)10-6-9-20-7-4-3-5-8-20/h3-9,17H,10-16H2,1-2H3,(H,25,31)(H,27,28)/b9-6+
InChIKey:
PBSAOHHCOUDYSC-RMKNXTFCSA-N
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Cite this record
CBID:410354 http://www.chembase.cn/molecule-410354.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
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IUPAC Traditional name
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N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
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Synonyms
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N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-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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12.87938
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.27962446
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LogD (pH = 7.4)
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1.7391003
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Log P
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1.9309641
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Molar Refractivity
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127.2627 cm3
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Polarizability
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47.394936 Å3
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Polar Surface Area
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90.29 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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2.7
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LOG S
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-3.87
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Polar Surface Area
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90.29 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent