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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

ChemBase ID: 510136
Molecular Formular: C19H21N5O2
Molecular Mass: 351.40234
Monoisotopic Mass: 351.16952494
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

Cite this record

CBID:510136 http://www.chembase.cn/molecule-510136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
IUPAC Traditional name
4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1H-pyridine-3-carboxamide
Synonyms
4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2-dihydro-3-pyridinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40478757 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.033462  H Acceptors
H Donor LogD (pH = 5.5) 0.85328746 
LogD (pH = 7.4) 0.85344106  Log P 0.8535336 
Molar Refractivity 112.2543 cm3 Polarizability 37.315376 Å3
Polar Surface Area 88.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.18  LOG S -4.75 
Polar Surface Area 92.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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