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1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea

ChemBase ID: 470392
Molecular Formular: C19H23N5O2S
Molecular Mass: 385.48322
Monoisotopic Mass: 385.157246
SMILES and InChIs

SMILES:
c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NCc1sc(nc1C)CC
Canonical SMILES:
CCc1nc(c(s1)CNC(=O)Nc1cc(nn1c1ccc(cc1)OC)C)C
InChI:
InChI=1S/C19H23N5O2S/c1-5-18-21-13(3)16(27-18)11-20-19(25)22-17-10-12(2)23-24(17)14-6-8-15(26-4)9-7-14/h6-10H,5,11H2,1-4H3,(H2,20,22,25)
InChIKey:
YDGINGSTFDWHNN-UHFFFAOYSA-N

Cite this record

CBID:470392 http://www.chembase.cn/molecule-470392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea
IUPAC Traditional name
1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]urea
Synonyms
N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-N'-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33946240 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 12.993361  H Acceptors
H Donor LogD (pH = 5.5) 2.7190871 
LogD (pH = 7.4) 2.7205515  Log P 2.7205713 
Molar Refractivity 106.4283 cm3 Polarizability 40.44003 Å3
Polar Surface Area 81.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.71  LOG S -5.18 
Polar Surface Area 81.07 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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