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

ChemBase ID: 320214
Molecular Formular: C19H25N5O3
Molecular Mass: 371.4335
Monoisotopic Mass: 371.19573969
SMILES and InChIs

SMILES:
n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc3c(cc1C)OCO3)CC2
Canonical SMILES:
O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cc2OCOc2cc1C
InChI:
InChI=1S/C19H25N5O3/c1-13-6-17-18(27-12-26-17)7-14(13)10-23-4-5-24-16(11-23)8-15(21-24)9-20-19(25)22(2)3/h6-8H,4-5,9-12H2,1-3H3,(H,20,25)
InChIKey:
HYTLELMNJSYCKJ-UHFFFAOYSA-N

Cite this record

CBID:320214 http://www.chembase.cn/molecule-320214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyl-1-({5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
IUPAC Traditional name
3,3-dimethyl-1-({5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
Synonyms
N,N-dimethyl-N'-({5-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-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 14.619721  H Acceptors
H Donor LogD (pH = 5.5) -0.3221648 
LogD (pH = 7.4) 0.97255623  Log P 1.0920004 
Molar Refractivity 112.6984 cm3 Polarizability 38.77062 Å3
Polar Surface Area 71.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.56  LOG S -2.39 
Polar Surface Area 71.86 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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