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

• ChemBase ID: 421537
• Molecular Formular: C12H15N5O2S
• Molecular Mass: 293.3448
• Monoisotopic Mass: 293.09464575
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc(=O)[nH]c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCSc1nncn1C
• InChI: InChI=1S/C12H15N5O2S/c1-8-5-9(6-10(18)15-8)11(19)13-3-4-20-12-16-14-7-17(12)2/h5-7H,3-4H2,1-2H3,(H,13,19)(H,15,18)
• InChIKey: DKSBGANLOBPJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 28.942783 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.966987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9301579
• LogD (pH = 7.4): -0.9301271
• Log P: -0.9300211
• Molar Refractivity: 81.1746 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.66
• LOG S: -2.09