1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 549024
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-2-20(25)24-13-12-19-18(14-24)21(23-22-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,22,23)
• InChIKey: AUCVQEMKUUIXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: 3-biphenyl-4-yl-5-propionyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5576534
• LogD (pH = 7.4): 3.5577447
• Log P: 3.557746
• Molar Refractivity: 100.3841 cm^3
• Polarizability: 40.665512 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.81
• LOG S: -4.87
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3