1-methyl-5-(2,3,5,6-tetramethylbenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 761542
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N1Cc2c(nn(c2CC1)C)C(=O)O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C18H23N3O4S/c1-10-8-11(2)13(4)17(12(10)3)26(24,25)21-7-6-15-14(9-21)16(18(22)23)19-20(15)5/h8H,6-7,9H2,1-5H3,(H,22,23)
• InChIKey: WOVYEYIFXOMPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(2,3,5,6-tetramethylbenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-(2,3,5,6-tetramethylbenzenesulfonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-methyl-5-[(2,3,5,6-tetramethylphenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1318488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6656785
• LogD (pH = 7.4): -0.44950342
• Log P: 3.007269
• Molar Refractivity: 111.8718 cm^3
• Polarizability: 38.018658 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.17
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2