1,4,6-trimethyl-2-oxo-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 667597
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-13(2)23(4)19(26)17(12)18(25)22-14(3)15-5-7-16(8-6-15)24-11-20-10-21-24/h5-11,14H,1-4H3,(H,22,25)
• InChIKey: UJKSRDYLQAQVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-trimethyl-2-oxo-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1,4,6-trimethyl-2-oxo-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyridine-3-carboxamide
• Synonyms: 1,4,6-trimethyl-2-oxo-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2301974
• LogD (pH = 7.4): 1.2302941
• Log P: 1.2302955
• Molar Refractivity: 102.4035 cm^3
• Polarizability: 37.9798 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.14
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 4