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

• ChemBase ID: 650605
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c2n(nc1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-14-6-8-16(9-7-14)18-12-24(13-19(18)23-15(2)26)21(27)17-11-22-25-10-4-3-5-20(17)25/h3-11,18-19H,12-13H2,1-2H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: CIJFDMPACXRZPA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8977784
• LogD (pH = 7.4): 1.8977889
• Log P: 1.897789
• Molar Refractivity: 114.3625 cm^3
• Polarizability: 39.674843 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -3.07
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3