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

• ChemBase ID: 819234
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCSC)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H23N3O4S/c1-26-14-5-3-13(4-6-14)11-22-16-7-9-21(17(23)8-10-27-2)12-15(16)18(20-22)19(24)25/h3-6H,7-12H2,1-2H3,(H,24,25)
• InChIKey: AIAABVZPGVHZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(4-methoxybenzyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37270382
• LogD (pH = 7.4): -1.4878216
• Log P: 1.9689635
• Molar Refractivity: 116.114 cm^3
• Polarizability: 39.815582 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.26
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7