(3R,4R)-3-cyclobutyl-4-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-3-ol

• ChemBase ID: 548453
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(n2c(nn1)cccc2)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nnc2n1cccc2
• InChI: InChI=1S/C15H20N4O/c1-11-9-18(10-15(11,20)12-5-4-6-12)14-17-16-13-7-2-3-8-19(13)14/h2-3,7-8,11-12,20H,4-6,9-10H2,1H3/t11-,15+/m1/s1
• InChIKey: OIWUTWGGFBECAB-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[1,2,4]triazolo[4,3-a]pyridin-3-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4764196
• LogD (pH = 7.4): 1.477713
• Log P: 1.4777297
• Molar Refractivity: 79.7624 cm^3
• Polarizability: 29.277308 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.31
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2