2-[5-(2,6-dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-(propan-2-yl)phenyl)-1H-pyrazole-3-amido]adamantane-2-carboxylic acid

• ChemBase ID: 129604
• Molecular Formular: C39H51N5O6
• Molecular Mass: 685.85214
• Monoisotopic Mass: 685.38393438
• SMILES: O=C(O)C1(NC(=O)c2nn(c3c(cc(C(=O)N(CCCN(C)C)C)cc3)C(C)C)c(c2)c2c(OC)cccc2OC)C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1cccc(c1c1cc(nn1c1ccc(cc1C(C)C)C(=O)N(CCCN(C)C)C)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
• InChI: InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
• InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,6-dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-(propan-2-yl)phenyl)-1H-pyrazole-3-amido]adamantane-2-carboxylic acid
• IUPAC Traditional name: 2-[5-(2,6-dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-isopropylphenyl)pyrazole-3-amido]adamantane-2-carboxylic acid
• Synonyms: SR-142,948

Database IDs

• CAS Number: 184162-64-9
• PubChem SID: 162223894
• PubChem CID: 5311451
• Chemspider ID: 4470937
• IUPHAR ligand ID: 1580
• Wikipedia Title: SR-142,948

CALCULATED PROPERTIES

• Acid pKa: 2.9546235
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.5428145
• LogD (pH = 7.4): 2.5392945
• Log P: 2.5433898
• Molar Refractivity: 193.4846 cm^3
• Polarizability: 75.66853 Å^3
• Polar Surface Area: 126.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false