Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

ChemBase ID: 450085
Molecular Formular: C15H16F2N4O4
Molecular Mass: 354.3087464
Monoisotopic Mass: 354.11396145
SMILES and InChIs

SMILES:
C1(Oc2c(O1)cccc2NC(=O)NC(c1n(ncc1)C)COC)(F)F
Canonical SMILES:
COCC(c1ccnn1C)NC(=O)Nc1cccc2c1OC(O2)(F)F
InChI:
InChI=1S/C15H16F2N4O4/c1-21-11(6-7-18-21)10(8-23-2)20-14(22)19-9-4-3-5-12-13(9)25-15(16,17)24-12/h3-7,10H,8H2,1-2H3,(H2,19,20,22)
InChIKey:
XWKRSNWTEUVPKL-UHFFFAOYSA-N

Cite this record

CBID:450085 http://www.chembase.cn/molecule-450085.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30670979 external link Add to cart
Data Source Data ID Price
ChemBridge
30670979 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.575958  H Acceptors
H Donor LogD (pH = 5.5) 2.2020895 
LogD (pH = 7.4) 2.2021616  Log P 2.2021904 
Molar Refractivity 92.4384 cm3 Polarizability 31.063066 Å3
Polar Surface Area 86.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.35  LOG S -3.79 
Polar Surface Area 86.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle