N-{[(2S,4S)-4-fluoro-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 738017
• Molecular Formular: C15H19FN4O3S
• Molecular Mass: 354.3997632
• Monoisotopic Mass: 354.11618971
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNS(=O)(=O)CC)c2n(nc1)cccc2
• Canonical SMILES: CCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cnn2c1cccc2)F
• InChI: InChI=1S/C15H19FN4O3S/c1-2-24(22,23)18-8-12-7-11(16)10-19(12)15(21)13-9-17-20-6-4-3-5-14(13)20/h3-6,9,11-12,18H,2,7-8,10H2,1H3/t11-,12-/m0/s1
• InChIKey: GBSMSDMZYRUGQD-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}ethanesulfonamide
• Synonyms: N-{[(2S,4S)-4-fluoro-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidin-2-yl]methyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03602024
• LogD (pH = 7.4): 0.03586857
• Log P: 0.036032896
• Molar Refractivity: 97.5537 cm^3
• Polarizability: 34.06945 Å^3
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.57
• LOG S: -2.61
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 4