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

• ChemBase ID: 419987
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c12c(n[nH]c2CCN(C(=O)C23CC4CC(C2)CC(C3)C4)C1)c1c(F)cccc1
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C23H26FN3O/c24-19-4-2-1-3-17(19)21-18-13-27(6-5-20(18)25-26-21)22(28)23-10-14-7-15(11-23)9-16(8-14)12-23/h1-4,14-16H,5-13H2,(H,25,26)
• InChIKey: NXDRBMNWRYYJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantane-1-carbonyl)-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(adamantane-1-carbonyl)-3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1-adamantylcarbonyl)-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9557583
• LogD (pH = 7.4): 3.9558077
• Log P: 3.9558086
• Molar Refractivity: 106.582 cm^3
• Polarizability: 41.808907 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -5.34
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2