1-[(4-fluorophenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 588236
• Molecular Formular: C18H20FN3O3S
• Molecular Mass: 377.4331032
• Monoisotopic Mass: 377.12094074
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCSC)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H20FN3O3S/c1-26-9-7-16(23)21-8-6-15-14(11-21)17(18(24)25)20-22(15)10-12-2-4-13(19)5-3-12/h2-5H,6-11H2,1H3,(H,24,25)
• InChIKey: GQPPXYWGJIUAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(4-fluorobenzyl)-5-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1316855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0723306
• LogD (pH = 7.4): -1.1874483
• Log P: 2.2693367
• Molar Refractivity: 109.8672 cm^3
• Polarizability: 37.000187 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.29
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6