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

• ChemBase ID: 567146
• Molecular Formular: C19H18FN3
• Molecular Mass: 307.3647232
• Monoisotopic Mass: 307.14847581
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C19H18FN3/c20-16-8-4-7-15(11-16)19-17-13-23(10-9-18(17)21-22-19)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,21,22)
• InChIKey: OWNSHRUIMQRVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6437786
• LogD (pH = 7.4): 3.3564756
• Log P: 3.8502655
• Molar Refractivity: 91.1788 cm^3
• Polarizability: 35.431988 Å^3
• Polar Surface Area: 31.92 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: 4.18
• LOG S: -4.23
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3