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1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}urea
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ChemBase ID:
450064
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Molecular Formular:
C15H15FN6OS
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Molecular Mass:
346.3826032
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Monoisotopic Mass:
346.10120835
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SMILES and InChIs
SMILES:
c1(sc(nn1)CC)NC(=O)NCc1cn(nc1)c1cc(F)ccc1
Canonical SMILES:
CCc1nnc(s1)NC(=O)NCc1cnn(c1)c1cccc(c1)F
InChI:
InChI=1S/C15H15FN6OS/c1-2-13-20-21-15(24-13)19-14(23)17-7-10-8-18-22(9-10)12-5-3-4-11(16)6-12/h3-6,8-9H,2,7H2,1H3,(H2,17,19,21,23)
InChIKey:
VRPHEDDEWVRTLG-UHFFFAOYSA-N
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Cite this record
CBID:450064 http://www.chembase.cn/molecule-450064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}urea
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IUPAC Traditional name
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1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}urea
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Synonyms
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N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}urea
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.338144
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.3369384
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LogD (pH = 7.4)
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2.336501
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Log P
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2.336977
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Molar Refractivity
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91.5572 cm3
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Polarizability
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33.295162 Å3
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Polar Surface Area
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84.73 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.88
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LOG S
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-4.19
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Polar Surface Area
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84.73 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent