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

• ChemBase ID: 569498
• Molecular Formular: C20H15F2N3O3
• Molecular Mass: 383.3482064
• Monoisotopic Mass: 383.1081478
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2c(OCO2)cc1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15F2N3O3/c21-13-5-12(6-14(22)8-13)19-15-9-25(4-3-16(15)23-24-19)20(26)11-1-2-17-18(7-11)28-10-27-17/h1-2,5-8H,3-4,9-10H2,(H,23,24)
• InChIKey: QQNOKNKCXVBVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9727297
• LogD (pH = 7.4): 2.9727955
• Log P: 2.9727964
• Molar Refractivity: 97.4912 cm^3
• Polarizability: 37.153862 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.73
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2