N-[(1S,2R)-2-aminocyclobutyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 824444
• Molecular Formular: C12H14N6O
• Molecular Mass: 258.27916
• Monoisotopic Mass: 258.1229091
• SMILES: n1(c2cc(C(=O)N[C@@H]3[C@@H](CC3)N)ccn2)cnnc1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C12H14N6O/c13-9-1-2-10(9)17-12(19)8-3-4-14-11(5-8)18-6-15-16-7-18/h3-7,9-10H,1-2,13H2,(H,17,19)/t9-,10+/m1/s1
• InChIKey: FFGLNTYGKWZGHT-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9999213
• LogD (pH = 7.4): -2.8620203
• Log P: -1.0445921
• Molar Refractivity: 81.1855 cm^3
• Polarizability: 26.004036 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: -1.88
• LOG S: -0.79
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3