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

• ChemBase ID: 407551
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1(c2nc(C(=O)N[C@H]3C[C@H](N)CC3)ccc2)cnnc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C13H16N6O/c14-9-4-5-10(6-9)17-13(20)11-2-1-3-12(18-11)19-7-15-16-8-19/h1-3,7-10H,4-6,14H2,(H,17,20)/t9-,10-/m1/s1
• InChIKey: CIOZJYLUGVEUTG-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0796795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6176615
• LogD (pH = 7.4): -3.0684206
• Log P: -0.598782
• Molar Refractivity: 85.6789 cm^3
• Polarizability: 27.84192 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.31
• LOG S: -1.38
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3