3-(4-ethylphenyl)-5-[(4-methanesulfonylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 859790
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(S(=O)(=O)C)cc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C22H25N3O2S/c1-3-16-4-8-18(9-5-16)22-20-15-25(13-12-21(20)23-24-22)14-17-6-10-19(11-7-17)28(2,26)27/h4-11H,3,12-15H2,1-2H3,(H,23,24)
• InChIKey: MIOFJSSXQADPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-5-[(4-methanesulfonylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(4-ethylphenyl)-5-[(4-methanesulfonylphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(4-ethylphenyl)-5-[4-(methylsulfonyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.004806
• LogD (pH = 7.4): 3.4941516
• Log P: 3.5058622
• Molar Refractivity: 114.6082 cm^3
• Polarizability: 45.353855 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.96
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5