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

• ChemBase ID: 640348
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1OCCOC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C1COCCO1
• InChI: InChI=1S/C23H23N3O3/c27-23(21-15-28-12-13-29-21)26-11-10-20-19(14-26)22(25-24-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,21H,10-15H2,(H,24,25)
• InChIKey: JOMVZJIONPRHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,4-dioxane-2-carbonyl)-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(1,4-dioxane-2-carbonyl)-3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-biphenyl-4-yl-5-(1,4-dioxan-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.676452
• LogD (pH = 7.4): 2.6765432
• Log P: 2.6765444
• Molar Refractivity: 111.0304 cm^3
• Polarizability: 44.91683 Å^3
• Polar Surface Area: 67.45 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: 3.06
• LOG S: -4.65
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3