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

• ChemBase ID: 441952
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)c2n(nc1)cccc2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C16H21N5O2/c1-10(2)19-15(22)14-7-11(17)9-20(14)16(23)12-8-18-21-6-4-3-5-13(12)21/h3-6,8,10-11,14H,7,9,17H2,1-2H3,(H,19,22)/t11-,14+/m1/s1
• InChIKey: FGAPTRRPVSEIEP-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(propan-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1072018
• LogD (pH = 7.4): -1.9051281
• Log P: -0.1675505
• Molar Refractivity: 97.0823 cm^3
• Polarizability: 33.53738 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.41
• LOG S: -1.61
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3