N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 740416
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1cccc2n1ncc2)CO
• InChI: InChI=1S/C13H17N3O2S/c1-19-8-6-10(9-17)15-13(18)12-4-2-3-11-5-7-14-16(11)12/h2-5,7,10,17H,6,8-9H2,1H3,(H,15,18)/t10-/m0/s1
• InChIKey: OYYZVGUAKOGMSN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]pyrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8753469
• LogD (pH = 7.4): 0.87540114
• Log P: 0.87540185
• Molar Refractivity: 87.6303 cm^3
• Polarizability: 29.680403 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.12
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6