3-methyl-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 322361
• Molecular Formular: C15H17F3N6O2
• Molecular Mass: 370.3296896
• Monoisotopic Mass: 370.13650847
• SMILES: n1nc2c(n1C)ncc(C(=O)N[C@H]1C[C@@H](C(=O)NCC(F)(F)F)CC1)c2
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1cnc2c(c1)nnn2C)NCC(F)(F)F
• InChI: InChI=1S/C15H17F3N6O2/c1-24-12-11(22-23-24)5-9(6-19-12)14(26)21-10-3-2-8(4-10)13(25)20-7-15(16,17)18/h5-6,8,10H,2-4,7H2,1H3,(H,20,25)(H,21,26)/t8-,10+/m0/s1
• InChIKey: GVYMUECZFGIYGA-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• Synonyms: 3-methyl-N-((1R*,3S*)-3-{[(2,2,2-trifluoroethyl)amino]carbonyl}cyclopentyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.659139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59831274
• LogD (pH = 7.4): 0.5962281
• Log P: 0.5983403
• Molar Refractivity: 95.867 cm^3
• Polarizability: 31.547281 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -3.13
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 4