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4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
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ChemBase ID:
510136
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Molecular Formular:
C19H21N5O2
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Molecular Mass:
351.40234
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Monoisotopic Mass:
351.16952494
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(cc1C)C)C(=O)NC(CCn1ncnc1)c1ccccc1
Canonical SMILES:
O=C(c1c(C)cc([nH]c1=O)C)NC(c1ccccc1)CCn1cncn1
InChI:
InChI=1S/C19H21N5O2/c1-13-10-14(2)22-18(25)17(13)19(26)23-16(15-6-4-3-5-7-15)8-9-24-12-20-11-21-24/h3-7,10-12,16H,8-9H2,1-2H3,(H,22,25)(H,23,26)
InChIKey:
NNBVUIKLBYCRBS-UHFFFAOYSA-N
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Cite this record
CBID:510136 http://www.chembase.cn/molecule-510136.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
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IUPAC Traditional name
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4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1H-pyridine-3-carboxamide
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Synonyms
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4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2-dihydro-3-pyridinecarboxamide
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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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11.033462
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.85328746
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LogD (pH = 7.4)
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0.85344106
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Log P
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0.8535336
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Molar Refractivity
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112.2543 cm3
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Polarizability
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37.315376 Å3
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Polar Surface Area
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88.91 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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2
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Log P
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1.18
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LOG S
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-4.75
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Polar Surface Area
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92.67 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