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

• ChemBase ID: 587502
• Molecular Formular: C21H17F2N3O2
• Molecular Mass: 381.3753864
• Monoisotopic Mass: 381.12888324
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Oc3c(C2)cccc3)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H17F2N3O2/c22-15-6-5-13(9-16(15)23)20-14-11-26(8-7-17(14)24-25-20)21(27)19-10-12-3-1-2-4-18(12)28-19/h1-6,9,19H,7-8,10-11H2,(H,24,25)
• InChIKey: DHCORLXHWXXPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.027758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2640517
• LogD (pH = 7.4): 3.2641358
• Log P: 3.264137
• Molar Refractivity: 100.0708 cm^3
• Polarizability: 38.478985 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -5.08
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2