N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 736599
• Molecular Formular: C13H15FN6O
• Molecular Mass: 290.2962032
• Monoisotopic Mass: 290.12913735
• SMILES: n1(c2cc(C(=O)NC[C@H]3NC[C@H](C3)F)ccn2)cnnc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C13H15FN6O/c14-10-4-11(16-5-10)6-17-13(21)9-1-2-15-12(3-9)20-7-18-19-8-20/h1-3,7-8,10-11,16H,4-6H2,(H,17,21)/t10-,11-/m0/s1
• InChIKey: JEVXRPXSXCLKOJ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9320264
• LogD (pH = 7.4): -2.411941
• Log P: -0.9283846
• Molar Refractivity: 85.9157 cm^3
• Polarizability: 27.606358 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.41
• LOG S: -1.42
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4