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

• ChemBase ID: 72861
• Molecular Formular: C23H26F2N4O
• Molecular Mass: 412.4755464
• Monoisotopic Mass: 412.20746791
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1)CC)CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccc(cc1)CC
• InChI: InChI=1S/C23H26F2N4O/c1-3-11-28(13-19-7-5-18(4-2)6-8-19)14-23(30,15-29-17-26-16-27-29)21-10-9-20(24)12-22(21)25/h3,5-10,12,16-17,30H,1,4,11,13-15H2,2H3
• InChIKey: UNNCVAALWVYWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1155361-11-7
• PubChem SID: 162037782
• PubChem CID: 42631480

CALCULATED PROPERTIES

• Acid pKa: 12.85654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6585871
• LogD (pH = 7.4): 3.4238222
• Log P: 4.4502544
• Molar Refractivity: 126.4696 cm^3
• Polarizability: 43.07365 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 10
• 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 - S2147

Related research area: Infection

REFERENCES

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