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

• ChemBase ID: 817778
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cscc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1cscc1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C17H15N3OS/c21-17(13-7-9-22-11-13)20-8-6-15-14(10-20)16(19-18-15)12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2,(H,18,19)
• InChIKey: CRHAPQLRSDQXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.8446012
• Molar Refractivity: 88.3973 cm^3
• Polarizability: 33.96089 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.066698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8445082
• LogD (pH = 7.4): 2.8446

供应商提供(Chembridge)

• Log P: 3.05
• LOG S: -4.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1