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N-({5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

ChemBase ID: 320470
Molecular Formular: C18H22N6O
Molecular Mass: 338.40688
Monoisotopic Mass: 338.18550935
SMILES and InChIs

SMILES:
c1(nc2c(n1C)cccc2)CN1Cc2n(nc(c2)CNC(=O)C)CC1
Canonical SMILES:
CC(=O)NCc1nn2c(c1)CN(CC2)Cc1nc2c(n1C)cccc2
InChI:
InChI=1S/C18H22N6O/c1-13(25)19-10-14-9-15-11-23(7-8-24(15)21-14)12-18-20-16-5-3-4-6-17(16)22(18)2/h3-6,9H,7-8,10-12H2,1-2H3,(H,19,25)
InChIKey:
CMHXDJKLQOWRLC-UHFFFAOYSA-N

Cite this record

CBID:320470 http://www.chembase.cn/molecule-320470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
IUPAC Traditional name
N-({5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
Synonyms
N-({5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

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 15.195561  H Acceptors
H Donor LogD (pH = 5.5) -0.31934524 
LogD (pH = 7.4) 0.40085307  Log P 0.42463958 
Molar Refractivity 106.5544 cm3 Polarizability 37.61492 Å3
Polar Surface Area 67.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.44  LOG S -2.04 
Polar Surface Area 67.98 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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