2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzene-1,3-diol

• ChemBase ID: 658739
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(O)cccc2O)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1cccc(c1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H17N3O5/c24-14-2-1-3-15(25)18(14)20(26)23-7-6-13-12(9-23)19(22-21-13)11-4-5-16-17(8-11)28-10-27-16/h1-5,8,24-25H,6-7,9-10H2,(H,21,22)
• InChIKey: YOCYWTOVIIHEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzene-1,3-diol
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzene-1,3-diol
• Synonyms: 2-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}benzene-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.019321
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3788674
• LogD (pH = 7.4): 3.2865443
• Log P: 3.3802621
• Molar Refractivity: 101.0202 cm^3
• Polarizability: 38.995735 Å^3
• Polar Surface Area: 107.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.21
• LOG S: -3.27
• Polar Surface Area: 107.91 Å^2
• Rotatable Bonds: 2