N-{3-[methyl(phenyl)amino]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 831807
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(c2ncc(C(=O)NCCCN(c3ccccc3)C)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C18H20N6O/c1-23(16-6-3-2-4-7-16)11-5-10-19-18(25)15-8-9-17(20-12-15)24-13-21-22-14-24/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,19,25)
• InChIKey: VSYMLDUUTYSWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[methyl(phenyl)amino]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{3-[methyl(phenyl)amino]propyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-{3-[methyl(phenyl)amino]propyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92821467
• LogD (pH = 7.4): 1.1921307
• Log P: 1.1967846
• Molar Refractivity: 109.7373 cm^3
• Polarizability: 35.906334 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.98
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7