3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridazine

• ChemBase ID: 486824
• Molecular Formular: C23H19N5O
• Molecular Mass: 381.42986
• Monoisotopic Mass: 381.15896025
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnccc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)c1cccnn1
• InChI: InChI=1S/C23H19N5O/c29-23(21-7-4-13-24-25-21)28-14-12-20-19(15-28)22(27-26-20)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-11,13H,12,14-15H2,(H,26,27)
• InChIKey: MXRRFOORKBWWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridazine
• IUPAC Traditional name: 3-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridazine
• Synonyms: 3-biphenyl-4-yl-5-(pyridazin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8996985
• LogD (pH = 7.4): 2.8997912
• Log P: 2.8997924
• Molar Refractivity: 113.7621 cm^3
• Polarizability: 44.5232 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.64
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3