1-{[(2-bromophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

• ChemBase ID: 72856
• Molecular Formular: C21H21BrF2N4O
• Molecular Mass: 463.3184464
• Monoisotopic Mass: 462.08667975
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccccc1Br)CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccccc1Br
• InChI: InChI=1S/C21H21BrF2N4O/c1-2-9-27(11-16-5-3-4-6-19(16)22)12-21(29,13-28-15-25-14-26-28)18-8-7-17(23)10-20(18)24/h2-8,10,14-15,29H,1,9,11-13H2
• InChIKey: AWICBISOCKDYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-bromophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{[(2-bromophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• Synonyms: Cytochrome P450 14a-demethylase inhibitor 1h

Database IDs

• CAS Number: 1155361-06-0
• PubChem SID: 162037777
• PubChem CID: 42631372

CALCULATED PROPERTIES

• Acid pKa: 12.856273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7957
• LogD (pH = 7.4): 4.1281357
• Log P: 4.261017
• Molar Refractivity: 124.4502 cm^3
• Polarizability: 42.321033 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: p450

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2142

Related research area: Infection

REFERENCES

• Chai X et al. Eur J Med Chem. 2009 May;44(5):1913-20.