5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 333500
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-19-8-3-2-7-17(19)14-5-4-6-15(11-14)20(24)23-10-9-18-16(13-23)12-21-22-18/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)
• InChIKey: FLBCXRHZDKEKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-[(2'-methoxybiphenyl-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5205476
• LogD (pH = 7.4): 2.5206354
• Log P: 2.5206375
• Molar Refractivity: 98.1267 cm^3
• Polarizability: 37.828014 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.56
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3