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1-(4-chlorophenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
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ChemBase ID:
398858
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Molecular Formular:
C15H17ClN4O2
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Molecular Mass:
320.77408
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Monoisotopic Mass:
320.10400348
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SMILES and InChIs
SMILES:
[nH]1c(n[nH]c1=O)C(NC(=O)C1(c2ccc(cc2)Cl)CCC1)C
Canonical SMILES:
CC(c1n[nH]c(=O)[nH]1)NC(=O)C1(CCC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C15H17ClN4O2/c1-9(12-18-14(22)20-19-12)17-13(21)15(7-2-8-15)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,17,21)(H2,18,19,20,22)
InChIKey:
DEJHYURJJWBOST-UHFFFAOYSA-N
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Cite this record
CBID:398858 http://www.chembase.cn/molecule-398858.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4-chlorophenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
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IUPAC Traditional name
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1-(4-chlorophenyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
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Synonyms
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1-(4-chlorophenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide
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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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8.143202
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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2.4209383
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LogD (pH = 7.4)
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2.3555932
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Log P
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2.4218504
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Molar Refractivity
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81.864 cm3
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Polarizability
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31.652145 Å3
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Polar Surface Area
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82.59 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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3
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Log P
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0.87
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LOG S
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-2.28
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Polar Surface Area
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90.64 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