5-[2-(methylsulfanyl)acetyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 335865
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSC)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-26-13-17(23)21-11-9-16-15(12-21)18(19(24)25)20-22(16)10-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,24,25)
• InChIKey: XVZCZSKMPVIFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)acetyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(methylsulfanyl)acetyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(methylthio)acetyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07407529
• LogD (pH = 7.4): -1.0414151
• Log P: 2.415296
• Molar Refractivity: 114.4058 cm^3
• Polarizability: 39.044548 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.94
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7