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N-cyclopropyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
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ChemBase ID:
398979
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Molecular Formular:
C18H18N4O4
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Molecular Mass:
354.35992
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Monoisotopic Mass:
354.13280508
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SMILES and InChIs
SMILES:
n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)NC1CC1
Canonical SMILES:
COc1ccccc1n1nc(n(c1=O)CC(=O)NC1CC1)c1ccco1
InChI:
InChI=1S/C18H18N4O4/c1-25-14-6-3-2-5-13(14)22-18(24)21(11-16(23)19-12-8-9-12)17(20-22)15-7-4-10-26-15/h2-7,10,12H,8-9,11H2,1H3,(H,19,23)
InChIKey:
GWDYAHDUHMJRJV-UHFFFAOYSA-N
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Cite this record
CBID:398979 http://www.chembase.cn/molecule-398979.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
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IUPAC Traditional name
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N-cyclopropyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]acetamide
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Synonyms
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N-cyclopropyl-2-[3-(2-furyl)-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-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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14.403512
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.6624833
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LogD (pH = 7.4)
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1.6624832
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Log P
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1.6624833
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Molar Refractivity
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92.2759 cm3
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Polarizability
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35.06487 Å3
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Polar Surface Area
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87.38 Å2
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Rotatable Bonds
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6
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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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-1.18
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LOG S
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-2.09
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Polar Surface Area
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91.29 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