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3-ethyl-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[2-(1H-pyrazol-1-yl)phenyl]urea

ChemBase ID: 341450
Molecular Formular: C19H24N6O
Molecular Mass: 352.43346
Monoisotopic Mass: 352.20115942
SMILES and InChIs

SMILES:
n1(ncc(c1)CN(C(=O)Nc1c(n2nccc2)cccc1)CC)C(C)C
Canonical SMILES:
CCN(C(=O)Nc1ccccc1n1cccn1)Cc1cnn(c1)C(C)C
InChI:
InChI=1S/C19H24N6O/c1-4-23(13-16-12-21-25(14-16)15(2)3)19(26)22-17-8-5-6-9-18(17)24-11-7-10-20-24/h5-12,14-15H,4,13H2,1-3H3,(H,22,26)
InChIKey:
UMDVIJWFORMQQN-UHFFFAOYSA-N

Cite this record

CBID:341450 http://www.chembase.cn/molecule-341450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[2-(1H-pyrazol-1-yl)phenyl]urea
IUPAC Traditional name
3-ethyl-3-[(1-isopropylpyrazol-4-yl)methyl]-1-[2-(pyrazol-1-yl)phenyl]urea
Synonyms
N-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N'-[2-(1H-pyrazol-1-yl)phenyl]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 12.457251  H Acceptors
H Donor LogD (pH = 5.5) 2.6929798 
LogD (pH = 7.4) 2.6931002  Log P 2.6931055 
Molar Refractivity 115.1848 cm3 Polarizability 38.947594 Å3
Polar Surface Area 67.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.42  LOG S -3.84 
Polar Surface Area 67.98 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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