(3S,4R)-1-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 538632
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: N1(C(=O)c2nc3c(c(=O)[nH][nH]3)c(c2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1cc(C)c2c(n1)[nH][nH]c2=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H18N4O4/c1-10-7-14(20-16-15(10)17(24)22-21-16)18(25)23-8-12(13(9-23)19(26)27)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3,(H,26,27)(H2,20,21,22,24)/t12-,13+/m0/s1
• InChIKey: FUOTVNHSJJDAJN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8119972
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7662754
• LogD (pH = 7.4): -0.8084416
• Log P: 2.4601188
• Molar Refractivity: 98.6501 cm^3
• Polarizability: 35.94766 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.87
• LOG S: -2.61
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 3