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1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

ChemBase ID: 865971
Molecular Formular: C16H24N8O
Molecular Mass: 344.41476
Monoisotopic Mass: 344.20730743
SMILES and InChIs

SMILES:
c12n(nc(c1)CN1CCCC1)CCN(C2)C(=O)CCCn1nnnc1
Canonical SMILES:
O=C(N1CCn2c(C1)cc(n2)CN1CCCC1)CCCn1cnnn1
InChI:
InChI=1S/C16H24N8O/c25-16(4-3-7-23-13-17-19-20-23)22-8-9-24-15(12-22)10-14(18-24)11-21-5-1-2-6-21/h10,13H,1-9,11-12H2
InChIKey:
SPFDOIIZKCSEQT-UHFFFAOYSA-N

Cite this record

CBID:865971 http://www.chembase.cn/molecule-865971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
IUPAC Traditional name
1-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
Synonyms
2-(1-pyrrolidinylmethyl)-5-[4-(1H-tetrazol-1-yl)butanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66773180 external link Add to cart
Data Source Data ID Price
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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) -2.7060406  LogD (pH = 7.4) -1.0520881 
Log P -0.67374605  Molar Refractivity 117.6752 cm3
Polarizability 35.217228 Å3 Polar Surface Area 84.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.05  LOG S -2.12 
Polar Surface Area 84.97 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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