5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

• ChemBase ID: 6177
• Molecular Formular: C22H21BrN4O
• Molecular Mass: 437.33234
• Monoisotopic Mass: 436.08987331
• SMILES: n1c(C)c2c(ccc(c3cc(cnc3)OC[C@H](Cc3ccc(cc3)Br)N)c2)[nH]1
• Canonical SMILES: N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
• InChIKey: VLPMRZSKJUTRBQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
• IUPAC Traditional name: 5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
• Synonyms: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE

Database IDs

• PubChem SID: 99445040; 160969602
• PubChem CID: 16122642

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75324166
• LogD (pH = 7.4): 1.8883145
• Log P: 3.7442298
• Molar Refractivity: 114.7175 cm^3
• Polarizability: 46.33663 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.16
• LOG S: -5.3
• Solubility (Water): 2.18e-03 g/l

DETAILS

DrugBank - DB08569

Drug information: experimental