1-[benzyl(prop-2-en-1-yl)amino]-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

• ChemBase ID: 72849
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccccc1)CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccccc1
• InChI: InChI=1S/C21H22F2N4O/c1-2-10-26(12-17-6-4-3-5-7-17)13-21(28,14-27-16-24-15-25-27)19-9-8-18(22)11-20(19)23/h2-9,11,15-16,28H,1,10,12-14H2
• InChIKey: PNAAGRDZVKSGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(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-[benzyl(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 1a

Database IDs

• CAS Number: 155360-99-8
• PubChem SID: 162037770
• PubChem CID: 42631258

CALCULATED PROPERTIES

• Acid pKa: 12.856511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73921716
• LogD (pH = 7.4): 2.508553
• Log P: 3.4922645
• Molar Refractivity: 116.8274 cm^3
• Polarizability: 39.478016 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 - S2135

Related research area: Infection

REFERENCES

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