N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 538444
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c2nc(C(=O)Nc3cc(c(NC(=O)C(C)(C)C)cc3)C)ccc2)cnnc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1C)NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C20H22N6O2/c1-13-10-14(8-9-15(13)25-19(28)20(2,3)4)23-18(27)16-6-5-7-17(24-16)26-11-21-22-12-26/h5-12H,1-4H3,(H,23,27)(H,25,28)
• InChIKey: LFLQWYPRXZWULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.839452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.181046
• LogD (pH = 7.4): 3.1811442
• Log P: 3.181147
• Molar Refractivity: 121.1473 cm^3
• Polarizability: 39.76475 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.9
• LOG S: -2.72
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5