2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)benzoic acid

• ChemBase ID: 728490
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H21N3O3/c23-18(16-11-20-22-9-4-3-7-17(16)22)21-10-8-13(12-21)14-5-1-2-6-15(14)19(24)25/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,24,25)
• InChIKey: FZZRSBRRXOBBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• Synonyms: 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.87998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3278099
• LogD (pH = 7.4): -1.2702452
• Log P: 1.954375
• Molar Refractivity: 105.7401 cm^3
• Polarizability: 35.03622 Å^3
• Polar Surface Area: 75.43 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: 1.58
• LOG S: -3.02
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3