N-[(3S,4R)-4-(propan-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 562471
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c2n(nc1)cccc2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C16H22N4O3S/c1-11(2)13-9-19(10-14(13)18-24(3,22)23)16(21)12-8-17-20-7-5-4-6-15(12)20/h4-8,11,13-14,18H,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BQBIADPVZRMAGM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-isopropyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.39971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47717476
• LogD (pH = 7.4): 0.47680527
• Log P: 0.4771902
• Molar Refractivity: 101.9769 cm^3
• Polarizability: 36.136303 Å^3
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.24
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 3