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

• ChemBase ID: 72862
• Molecular Formular: C21H20Cl2F2N4O
• Molecular Mass: 453.3125064
• Monoisotopic Mass: 452.09822308
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1Cl)Cl)CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1ncnc1)O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H20Cl2F2N4O/c1-2-7-28(10-15-3-4-16(22)8-19(15)23)11-21(30,12-29-14-26-13-27-29)18-6-5-17(24)9-20(18)25/h2-6,8-9,13-14,30H,1,7,10-12H2
• InChIKey: JGEFHHOYUUJESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2,4-dichlorophenyl)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-{[(2,4-dichlorophenyl)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 1n

Database IDs

• CAS Number: 1155361-12-8
• PubChem SID: 162037783
• PubChem CID: 42631481

CALCULATED PROPERTIES

• Acid pKa: 12.856277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0829911
• LogD (pH = 7.4): 4.519857
• Log P: 4.7003536
• Molar Refractivity: 126.437 cm^3
• Polarizability: 43.316753 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 - S2148

Related research area: Infection

REFERENCES

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