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

• ChemBase ID: 377152
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C1COCC1)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-27-15-4-2-13(3-5-15)10-23-17-6-8-22(19(24)14-7-9-28-12-14)11-16(17)18(21-23)20(25)26/h2-5,14H,6-12H2,1H3,(H,25,26)
• InChIKey: SJARIGOXYMXBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(4-methoxybenzyl)-5-(tetrahydrofuran-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1316826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2985027
• LogD (pH = 7.4): -2.4136202
• Log P: 1.0431648
• Molar Refractivity: 113.0285 cm^3
• Polarizability: 38.59299 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -3.61
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5