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3-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}phenol

ChemBase ID: 340174
Molecular Formular: C17H19N3OS
Molecular Mass: 313.41726
Monoisotopic Mass: 313.12488324
SMILES and InChIs

SMILES:
c1(nc(c(s1)C)C)C(n1c(ncc1)c1cc(O)ccc1)CC
Canonical SMILES:
CCC(n1ccnc1c1cccc(c1)O)c1sc(c(n1)C)C
InChI:
InChI=1S/C17H19N3OS/c1-4-15(17-19-11(2)12(3)22-17)20-9-8-18-16(20)13-6-5-7-14(21)10-13/h5-10,15,21H,4H2,1-3H3
InChIKey:
VRJNKLCPWKWHRO-UHFFFAOYSA-N

Cite this record

CBID:340174 http://www.chembase.cn/molecule-340174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}phenol
IUPAC Traditional name
3-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]imidazol-2-yl}phenol
Synonyms
3-{1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13835600 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.524197  H Acceptors
H Donor LogD (pH = 5.5) 3.5929925 
LogD (pH = 7.4) 4.1049495  Log P 4.1246066 
Molar Refractivity 98.8057 cm3 Polarizability 34.337345 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.97  LOG S -4.3 
Polar Surface Area 50.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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