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3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}urea

ChemBase ID: 470534
Molecular Formular: C18H22FN7O
Molecular Mass: 371.4119832
Monoisotopic Mass: 371.18698658
SMILES and InChIs

SMILES:
n1(nc(c(c1C)CNC(=O)Nc1nc(n(n1)C)CC)C)c1ccc(cc1)F
Canonical SMILES:
CCc1nc(nn1C)NC(=O)NCc1c(C)nn(c1C)c1ccc(cc1)F
InChI:
InChI=1S/C18H22FN7O/c1-5-16-21-17(24-25(16)4)22-18(27)20-10-15-11(2)23-26(12(15)3)14-8-6-13(19)7-9-14/h6-9H,5,10H2,1-4H3,(H2,20,22,24,27)
InChIKey:
PPGHOXCZVQFOKZ-UHFFFAOYSA-N

Cite this record

CBID:470534 http://www.chembase.cn/molecule-470534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}urea
IUPAC Traditional name
3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}urea
Synonyms
N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 11.682628  H Acceptors
H Donor LogD (pH = 5.5) 2.627911 
LogD (pH = 7.4) 2.628707  Log P 2.6287389 
Molar Refractivity 114.5174 cm3 Polarizability 37.536407 Å3
Polar Surface Area 89.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -4.57 
Polar Surface Area 89.66 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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