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3,3-dimethyl-1-({5-[(4-propoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

ChemBase ID: 460251
Molecular Formular: C20H29N5O2
Molecular Mass: 371.47656
Monoisotopic Mass: 371.23212519
SMILES and InChIs

SMILES:
n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(cc1)OCCC
Canonical SMILES:
CCCOc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
InChI:
InChI=1S/C20H29N5O2/c1-4-11-27-19-7-5-16(6-8-19)14-24-9-10-25-18(15-24)12-17(22-25)13-21-20(26)23(2)3/h5-8,12H,4,9-11,13-15H2,1-3H3,(H,21,26)
InChIKey:
CPBVJZUUDFOJDW-UHFFFAOYSA-N

Cite this record

CBID:460251 http://www.chembase.cn/molecule-460251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyl-1-({5-[(4-propoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
IUPAC Traditional name
3,3-dimethyl-1-({5-[(4-propoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
Synonyms
N,N-dimethyl-N'-{[5-(4-propoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]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 14.804702  H Acceptors
H Donor LogD (pH = 5.5) 0.09911927 
LogD (pH = 7.4) 1.5099596  Log P 1.6770046 
Molar Refractivity 117.6261 cm3 Polarizability 40.71723 Å3
Polar Surface Area 62.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.22  LOG S -2.95 
Polar Surface Area 62.63 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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