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

• ChemBase ID: 562378
• Molecular Formular: C17H14FN3OS
• Molecular Mass: 327.3759632
• Monoisotopic Mass: 327.0841613
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1sccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C17H14FN3OS/c18-12-4-1-3-11(9-12)16-13-10-21(7-6-14(13)19-20-16)17(22)15-5-2-8-23-15/h1-5,8-9H,6-7,10H2,(H,19,20)
• InChIKey: JNYJSNTZFXQNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0079365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1196637
• LogD (pH = 7.4): 3.1197414
• Log P: 3.1197424
• Molar Refractivity: 88.3978 cm^3
• Polarizability: 33.632668 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: 3.24
• LOG S: -4.95
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2