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1-(2-methoxyphenyl)-3-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

ChemBase ID: 410238
Molecular Formular: C20H22N6O3S
Molecular Mass: 426.49208
Monoisotopic Mass: 426.14740959
SMILES and InChIs

SMILES:
c1(n(ncc1)C1CCN(C(=O)c2ncsc2)CC1)NC(=O)Nc1c(OC)cccc1
Canonical SMILES:
COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cscn1
InChI:
InChI=1S/C20H22N6O3S/c1-29-17-5-3-2-4-15(17)23-20(28)24-18-6-9-22-26(18)14-7-10-25(11-8-14)19(27)16-12-30-13-21-16/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,23,24,28)
InChIKey:
CDDZVZGXEYJPMC-UHFFFAOYSA-N

Cite this record

CBID:410238 http://www.chembase.cn/molecule-410238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyphenyl)-3-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
IUPAC Traditional name
1-(2-methoxyphenyl)-3-{2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
Synonyms
N-(2-methoxyphenyl)-N'-{1-[1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.721219  H Acceptors
H Donor LogD (pH = 5.5) 1.63059 
LogD (pH = 7.4) 1.6304553  Log P 1.630653 
Molar Refractivity 125.9019 cm3 Polarizability 42.19991 Å3
Polar Surface Area 101.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.75  LOG S -5.87 
Polar Surface Area 101.38 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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