4,6-dimethyl-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 743404
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-10-8-11(2)20-17(25)14(10)16(24)19-7-5-13-21-15(23-22-13)12-4-3-6-18-9-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,24)(H,20,25)(H,21,22,23)
• InChIKey: ZBMSTOBEPUANLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.984959
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43409312
• LogD (pH = 7.4): 0.34495726
• Log P: 0.442284
• Molar Refractivity: 105.6943 cm^3
• Polarizability: 35.27021 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.15
• LOG S: -3.1
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 5