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3-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methoxyphenyl)urea

ChemBase ID: 470367
Molecular Formular: C23H29N5O4
Molecular Mass: 439.50746
Monoisotopic Mass: 439.22195443
SMILES and InChIs

SMILES:
c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)Nc1c(OC)cccc1
Canonical SMILES:
COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
InChI:
InChI=1S/C23H29N5O4/c1-30-16-19-8-7-18(32-19)15-27-13-10-17(11-14-27)28-22(9-12-24-28)26-23(29)25-20-5-3-4-6-21(20)31-2/h3-9,12,17H,10-11,13-16H2,1-2H3,(H2,25,26,29)
InChIKey:
XMZULHRPIVBWKM-UHFFFAOYSA-N

Cite this record

CBID:470367 http://www.chembase.cn/molecule-470367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methoxyphenyl)urea
IUPAC Traditional name
3-[2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-1-(2-methoxyphenyl)urea
Synonyms
N-[1-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-N'-(2-methoxyphenyl)urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.721993  H Acceptors
H Donor LogD (pH = 5.5) -0.35002854 
LogD (pH = 7.4) 1.4099995  Log P 2.0854387 
Molar Refractivity 134.5719 cm3 Polarizability 46.03368 Å3
Polar Surface Area 93.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.34  LOG S -5.29 
Polar Surface Area 93.79 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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