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

• ChemBase ID: 333566
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(cc2)OC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O5/c1-24-17-5-4-15(27-17)19(23)22-7-6-13-12(9-22)18(21-20-13)11-2-3-14-16(8-11)26-10-25-14/h2-5,8H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: XHCWVNYKTKRUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(5-methoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(5-methoxyfuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(5-methoxy-2-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6791666
• LogD (pH = 7.4): 1.6792578
• Log P: 1.6792591
• Molar Refractivity: 95.1658 cm^3
• Polarizability: 37.193832 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -3.6
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 3