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

• ChemBase ID: 429255
• Molecular Formular: C17H15FN4O
• Molecular Mass: 310.3256032
• Monoisotopic Mass: 310.12298934
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1[nH]ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H15FN4O/c18-13-5-2-1-4-11(13)16-12-10-22(9-7-14(12)20-21-16)17(23)15-6-3-8-19-15/h1-6,8,19H,7,9-10H2,(H,20,21)
• InChIKey: DEHNIXLREPKALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.206713
• LogD (pH = 7.4): 2.2067454
• Log P: 2.2067463
• Molar Refractivity: 86.1442 cm^3
• Polarizability: 32.67294 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.0
• LOG S: -2.32
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2