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

• ChemBase ID: 635096
• Molecular Formular: C22H19FN4O
• Molecular Mass: 374.4108632
• Monoisotopic Mass: 374.15428947
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2c(F)cccc2)cn(c2c1cccc2)C
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H19FN4O/c1-26-12-16(14-6-3-5-9-20(14)26)22(28)27-11-10-19-17(13-27)21(25-24-19)15-7-2-4-8-18(15)23/h2-9,12H,10-11,13H2,1H3,(H,24,25)
• InChIKey: RCSTUVQWTHNQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methylindole
• Synonyms: 3-(2-fluorophenyl)-5-[(1-methyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5292659
• LogD (pH = 7.4): 3.5292983
• Log P: 3.5292993
• Molar Refractivity: 107.4911 cm^3
• Polarizability: 41.937492 Å^3
• Polar Surface Area: 53.92 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: 3.87
• LOG S: -5.24
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2