5-(2-methoxypyridine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 699175
• Molecular Formular: C17H17F3N4O4
• Molecular Mass: 398.3364896
• Monoisotopic Mass: 398.1201897
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)OC)C2)CCC(F)(F)F)C(=O)O
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H17F3N4O4/c1-28-14-10(3-2-6-21-14)15(25)23-7-4-12-11(9-23)13(16(26)27)22-24(12)8-5-17(18,19)20/h2-3,6H,4-5,7-9H2,1H3,(H,26,27)
• InChIKey: PGENQPANEJNSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxypyridine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxypyridine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(2-methoxypyridin-3-yl)carbonyl]-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1472318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.184731
• LogD (pH = 7.4): -2.3479662
• Log P: 0.96316594
• Molar Refractivity: 103.1492 cm^3
• Polarizability: 33.3769 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -2.72
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5