N-[(2R)-pyrrolidin-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 437925
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1(c2ncc(C(=O)NC[C@@H]3NCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC[C@H]1CCCN1
• InChI: InChI=1S/C13H16N6O/c20-13(16-7-11-2-1-5-14-11)10-3-4-12(15-6-10)19-8-17-18-9-19/h3-4,6,8-9,11,14H,1-2,5,7H2,(H,16,20)/t11-/m1/s1
• InChIKey: IDSDUJNKZXNRBT-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.397634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9077094
• LogD (pH = 7.4): -3.5716598
• Log P: -0.6717788
• Molar Refractivity: 86.2899 cm^3
• Polarizability: 27.836815 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: -0.84
• LOG S: -1.78
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4