2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 673430
• Molecular Formular: C12H15N5O3
• Molecular Mass: 277.2792
• Monoisotopic Mass: 277.11748937
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H15N5O3/c1-7-14-9(17-16-7)6-13-11(18)8-4-5-10(19-2)15-12(8)20-3/h4-5H,6H2,1-3H3,(H,13,18)(H,14,16,17)
• InChIKey: AQRLZLPFFKDVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: 2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045168
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.68141097
• LogD (pH = 7.4): 0.6724207
• Log P: 0.68187034
• Molar Refractivity: 72.8551 cm^3
• Polarizability: 26.545643 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -1.79
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 5