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1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

ChemBase ID: 340577
Molecular Formular: C21H25N5O
Molecular Mass: 363.4561
Monoisotopic Mass: 363.20591045
SMILES and InChIs

SMILES:
n1(C(C(=O)N2Cc3n(nc(c3)Cc3ccccc3)CC2)C)nc(cc1C)C
Canonical SMILES:
O=C(C(n1nc(cc1C)C)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
InChI:
InChI=1S/C21H25N5O/c1-15-11-16(2)26(22-15)17(3)21(27)24-9-10-25-20(14-24)13-19(23-25)12-18-7-5-4-6-8-18/h4-8,11,13,17H,9-10,12,14H2,1-3H3
InChIKey:
DOIXDHYTHBZUGG-UHFFFAOYSA-N

Cite this record

CBID:340577 http://www.chembase.cn/molecule-340577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
IUPAC Traditional name
1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(3,5-dimethylpyrazol-1-yl)propan-1-one
Synonyms
2-benzyl-5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13897176 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.2830765  LogD (pH = 7.4) 2.2856805 
Log P 2.2857137  Molar Refractivity 127.6346 cm3
Polarizability 39.940544 Å3 Polar Surface Area 55.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.66  LOG S -4.12 
Polar Surface Area 55.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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