2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 335931
• Molecular Formular: C19H17FN4O2
• Molecular Mass: 352.3622832
• Monoisotopic Mass: 352.13355402
• SMILES: c12c(CN(c3c(C(=O)O)ccc(n3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C19H17FN4O2/c1-12-2-7-16(19(25)26)18(22-12)23-10-14-8-21-24(17(14)11-23)9-13-3-5-15(20)6-4-13/h2-8H,9-11H2,1H3,(H,25,26)
• InChIKey: YWUAQIZCJHXYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6534212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81903374
• LogD (pH = 7.4): 0.37434864
• Log P: 0.82678366
• Molar Refractivity: 107.268 cm^3
• Polarizability: 35.071453 Å^3
• Polar Surface Area: 71.25 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: 1.63
• LOG S: -3.16
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4