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

• ChemBase ID: 416443
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1nc2c(n1C)ncc(C(=O)N[C@H]1C[C@H](N)CC1)c2
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C12H16N6O/c1-18-11-10(16-17-18)4-7(6-14-11)12(19)15-9-3-2-8(13)5-9/h4,6,8-9H,2-3,5,13H2,1H3,(H,15,19)/t8-,9-/m1/s1
• InChIKey: ZACJCMKDCFOYAP-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5814066
• LogD (pH = 7.4): -3.0322638
• Log P: -0.5626282
• Molar Refractivity: 80.7415 cm^3
• Polarizability: 26.84242 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.01
• LOG S: -1.55
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2