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1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

ChemBase ID: 370467
Molecular Formular: C21H25N5O2
Molecular Mass: 379.4555
Monoisotopic Mass: 379.20082507
SMILES and InChIs

SMILES:
C1(CC1)(Cn1nccc1)CNC(=O)Nc1cc(n2cccc2)c(cc1)OCC
Canonical SMILES:
CCOc1ccc(cc1n1cccc1)NC(=O)NCC1(CC1)Cn1cccn1
InChI:
InChI=1S/C21H25N5O2/c1-2-28-19-7-6-17(14-18(19)25-11-3-4-12-25)24-20(27)22-15-21(8-9-21)16-26-13-5-10-23-26/h3-7,10-14H,2,8-9,15-16H2,1H3,(H2,22,24,27)
InChIKey:
FFEJTAUBMGEEPS-UHFFFAOYSA-N

Cite this record

CBID:370467 http://www.chembase.cn/molecule-370467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
IUPAC Traditional name
1-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
Synonyms
N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}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 13.997307  H Acceptors
H Donor LogD (pH = 5.5) 3.0590975 
LogD (pH = 7.4) 3.05923  Log P 3.059232 
Molar Refractivity 130.2735 cm3 Polarizability 41.72481 Å3
Polar Surface Area 73.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -4.27 
Polar Surface Area 73.11 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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