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

• ChemBase ID: 530747
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccncc1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccncc1)C(=O)O
• InChI: InChI=1S/C22H22N4O4/c1-30-17-4-2-15(3-5-17)8-13-26-19-9-12-25(14-18(19)20(24-26)22(28)29)21(27)16-6-10-23-11-7-16/h2-7,10-11H,8-9,12-14H2,1H3,(H,28,29)
• InChIKey: CJKFEUKHIPEMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-5-(pyridine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-5-(pyridine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-isonicotinoyl-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9300396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.46815398
• LogD (pH = 7.4): -1.6139213
• Log P: 1.2056313
• Molar Refractivity: 122.3014 cm^3
• Polarizability: 41.47308 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: 0.59
• LOG S: -2.67
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6