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

• ChemBase ID: 618981
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: n1(c2ncc(C(=O)NCCCc3occc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCCc1ccco1
• InChI: InChI=1S/C15H15N5O2/c21-15(16-7-1-3-13-4-2-8-22-13)12-5-6-14(17-9-12)20-10-18-19-11-20/h2,4-6,8-11H,1,3,7H2,(H,16,21)
• InChIKey: OYAZBGSXDGPLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58868414
• LogD (pH = 7.4): 0.58909696
• Log P: 0.58910227
• Molar Refractivity: 92.8678 cm^3
• Polarizability: 29.827692 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.13
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6