4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid

• ChemBase ID: 4971
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C[C@H]1CC[C@@H](CC1)NCc1cc2c(cc1)c1c(C2)c(n[nH]1)c1ccc(cc1)C(=O)O
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)NCc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
• InChIKey: MEDLHZCDTXWLOC-SGNKCFNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
• Synonyms: 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID

Database IDs

• PubChem SID: 160968403; 99443791
• PubChem CID: 9844011

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8921144
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8160973
• LogD (pH = 7.4): 2.6793966
• Log P: 2.8173463
• Molar Refractivity: 119.2695 cm^3
• Polarizability: 47.979233 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.28
• LOG S: -5.16
• Solubility (Water): 2.81e-03 g/l

DETAILS

DrugBank - DB07320

Drug information: experimental