3-[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 337609
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)O)ccc3)CC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H19N3O3/c24-19(17-12-21-23-8-2-1-6-18(17)23)22-9-7-15(13-22)10-14-4-3-5-16(11-14)20(25)26/h1-6,8,11-12,15H,7,9-10,13H2,(H,25,26)
• InChIKey: QLICKTRBSARXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 3-{[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.045027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3413
• LogD (pH = 7.4): -0.3249555
• Log P: 2.8079011
• Molar Refractivity: 108.8145 cm^3
• Polarizability: 37.18742 Å^3
• Polar Surface Area: 74.91 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: 2.04
• LOG S: -3.49
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4