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155360-99-8 molecular structure
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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 and InChIs

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

Cite this record

CBID:72849 http://www.chembase.cn/molecule-72849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
155360-99-8
PubChem SID
162037770
PubChem CID
42631258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S2135 external link Add to cart Please log in.
Data Source Data ID
PubChem 42631258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.856511  H Acceptors
H Donor LogD (pH = 5.5) 0.73921716 
LogD (pH = 7.4) 2.508553  Log P 3.4922645 
Molar Refractivity 116.8274 cm3 Polarizability 39.478016 Å3
Polar Surface Area 54.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
p450 expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2135 external link
Related research area: Infection

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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