5-(2H-1,3-benzodioxole-5-carbonyl)-3-(1-phenoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 460234
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2c(OCO2)cc1)C(Oc1ccccc1)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2)Oc1ccccc1
• InChI: InChI=1S/C22H21N3O4/c1-14(29-16-5-3-2-4-6-16)21-17-12-25(10-9-18(17)23-24-21)22(26)15-7-8-19-20(11-15)28-13-27-19/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: PJBWLGKRRNLNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxole-5-carbonyl)-3-(1-phenoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxole-5-carbonyl)-3-(1-phenoxyethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1,3-benzodioxol-5-ylcarbonyl)-3-(1-phenoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.187207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.87134
• LogD (pH = 7.4): 2.871348
• Log P: 2.871355
• Molar Refractivity: 107.3417 cm^3
• Polarizability: 40.783413 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -4.4
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4