2-[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-amido]adamantane-2-carboxylic acid

• ChemBase ID: 129606
• Molecular Formular: C32H31ClN4O5
• Molecular Mass: 587.06534
• Monoisotopic Mass: 586.19829779
• SMILES: c1cc2c(cc1Cl)nccc2n1nc(cc1c1c(OC)cccc1OC)C(=O)NC1(C(=O)O)C2CC3CC(CC1C3)C2
• Canonical SMILES: COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
• InChI: InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
• InChIKey: DYLJVOXRWLXDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-amido]adamantane-2-carboxylic acid
• IUPAC Traditional name: 2-[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-amido]adamantane-2-carboxylic acid
• Synonyms: SR-48692

Database IDs

• CAS Number: 146362-70-1
• PubChem SID: 162223896
• PubChem CID: 119192
• IUPHAR ligand ID: 1582
• Unique Ingredient Identifier: 5JBP4SI96H
• Wikipedia Title: SR-48692

CALCULATED PROPERTIES

• Acid pKa: 3.3965454
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.7246501
• LogD (pH = 7.4): 2.4152284
• Log P: 3.845026
• Molar Refractivity: 156.2636 cm^3
• Polarizability: 63.292477 Å^3
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false