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N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1H-pyrazole-4-carboxamide
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ChemBase ID:
341677
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Molecular Formular:
C16H17N5O3
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Molecular Mass:
327.33788
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Monoisotopic Mass:
327.13313943
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SMILES and InChIs
SMILES:
c1(c(n[nH]c1)c1ccccc1)C(=O)NCCc1nc(no1)COC
Canonical SMILES:
COCc1noc(n1)CCNC(=O)c1c[nH]nc1c1ccccc1
InChI:
InChI=1S/C16H17N5O3/c1-23-10-13-19-14(24-21-13)7-8-17-16(22)12-9-18-20-15(12)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,17,22)(H,18,20)
InChIKey:
HUXNTMBHXBZFQA-UHFFFAOYSA-N
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Cite this record
CBID:341677 http://www.chembase.cn/molecule-341677.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1H-pyrazole-4-carboxamide
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Synonyms
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N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-phenyl-1H-pyrazole-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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9.949207
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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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1.5234983
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LogD (pH = 7.4)
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1.5223261
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Log P
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1.5235407
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Molar Refractivity
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88.8176 cm3
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Polarizability
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33.70314 Å3
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Polar Surface Area
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105.93 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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6
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H Donor
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2
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Log P
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0.69
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LOG S
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-2.18
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Polar Surface Area
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105.93 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent