[4-(1-tert-butyl-5-hydroxy-1H-pyrazole-4-carbonyl)-2-(4-methoxyphenyl)-3-methylphenyl](methyl)-$l^{4}-sulfanediol

• ChemBase ID: 2563
• Molecular Formular: C23H28N2O5S
• Molecular Mass: 444.54382
• Monoisotopic Mass: 444.17189301
• SMILES: COc1ccc(cc1)c1c(C)c(ccc1S(C)(O)O)C(=O)c1c(O)n(nc1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)c1c(C)c(ccc1S(O)(O)C)C(=O)c1cnn(c1O)C(C)(C)C
• InChI: InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3
• InChIKey: GXVKJVRSQXCDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-tert-butyl-5-hydroxy-1H-pyrazole-4-carbonyl)-2-(4-methoxyphenyl)-3-methylphenyl](methyl)-$l^{4}-sulfanediol
• IUPAC Traditional name: [4-(1-tert-butyl-5-hydroxypyrazole-4-carbonyl)-2-(4-methoxyphenyl)-3-methylphenyl](methyl)-$l^{4}-sulfanediol
• Synonyms: (1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone

Database IDs

• PubChem SID: 46508138; 160966013
• PubChem CID: 5287556

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.897436
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.071419
• LogD (pH = 7.4): 2.9022717
• Log P: 4.2144456
• Molar Refractivity: 133.4643 cm^3
• Polarizability: 48.75768 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.06
• LOG S: -5.01
• Solubility (Water): 4.36e-03 g/l

DETAILS

DrugBank - DB02850

Drug information: experimental