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

• ChemBase ID: 720277
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1(c2cc(C(=O)NC3CN(C(=O)c4occc4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C18H18N6O3/c25-17(13-5-6-19-16(9-13)24-11-20-21-12-24)22-14-3-1-7-23(10-14)18(26)15-4-2-8-27-15/h2,4-6,8-9,11-12,14H,1,3,7,10H2,(H,22,25)
• InChIKey: QVURQJWRXHAHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14774506
• LogD (pH = 7.4): -0.14741959
• Log P: -0.14741541
• Molar Refractivity: 108.9172 cm^3
• Polarizability: 35.683002 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.69
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 4