N-[(1s,4s)-4-aminocyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase ID: 603087
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c12n(ccc(c1)C(=O)N[C@@H]1CC[C@H](N)CC1)cnn2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C13H17N5O/c14-10-1-3-11(4-2-10)16-13(19)9-5-6-18-8-15-17-12(18)7-9/h5-8,10-11H,1-4,14H2,(H,16,19)/t10-,11+
• InChIKey: KPYNQMNWSYDLAJ-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1s,4s)-4-aminocyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[(1s,4s)-4-aminocyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• Synonyms: N-(cis-4-aminocyclohexyl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.819823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8439875
• LogD (pH = 7.4): -3.390433
• Log P: -0.82091564
• Molar Refractivity: 74.4689 cm^3
• Polarizability: 27.105782 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.17
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 2