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1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

ChemBase ID: 488739
Molecular Formular: C19H24N6O2
Molecular Mass: 368.43286
Monoisotopic Mass: 368.19607404
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)c1ccc(NC(=O)N(Cc2nc(on2)C(C)C)C)cc1
Canonical SMILES:
O=C(N(Cc1noc(n1)C(C)C)C)Nc1ccc(cc1)n1nc(cc1C)C
InChI:
InChI=1S/C19H24N6O2/c1-12(2)18-21-17(23-27-18)11-24(5)19(26)20-15-6-8-16(9-7-15)25-14(4)10-13(3)22-25/h6-10,12H,11H2,1-5H3,(H,20,26)
InChIKey:
IIFJTFBMKUOAQF-UHFFFAOYSA-N

Cite this record

CBID:488739 http://www.chembase.cn/molecule-488739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
IUPAC Traditional name
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
Synonyms
N'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

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 14.592038  H Acceptors
H Donor LogD (pH = 5.5) 3.2645307 
LogD (pH = 7.4) 3.2658281  Log P 3.2658446 
Molar Refractivity 105.8755 cm3 Polarizability 38.9437 Å3
Polar Surface Area 89.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -3.91 
Polar Surface Area 89.08 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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