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N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
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ChemBase ID:
321732
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Molecular Formular:
C14H18N6O4S
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Molecular Mass:
366.39552
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Monoisotopic Mass:
366.11102409
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(n2cnnc2)ncc1)C
Canonical SMILES:
O=C(c1ccnc(c1)n1cnnc1)NCC1OCCN(C1)S(=O)(=O)C
InChI:
InChI=1S/C14H18N6O4S/c1-25(22,23)20-4-5-24-12(8-20)7-16-14(21)11-2-3-15-13(6-11)19-9-17-18-10-19/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,16,21)
InChIKey:
VKBWUFWOVUYADS-UHFFFAOYSA-N
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Cite this record
CBID:321732 http://www.chembase.cn/molecule-321732.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
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IUPAC Traditional name
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N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
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Synonyms
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N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide
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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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14.518125
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-2.1914275
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LogD (pH = 7.4)
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-2.1911
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Log P
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-2.1910956
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Molar Refractivity
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100.9903 cm3
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Polarizability
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34.31623 Å3
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Polar Surface Area
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119.31 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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7
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H Donor
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1
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Log P
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-2.03
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LOG S
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-1.45
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Polar Surface Area
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119.31 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