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1-({5-[(4-fluoro-2-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

ChemBase ID: 322257
Molecular Formular: C18H24FN5O
Molecular Mass: 345.4144632
Monoisotopic Mass: 345.19648863
SMILES and InChIs

SMILES:
n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(cc(cc1)F)C)CC2
Canonical SMILES:
Fc1ccc(c(c1)C)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
InChI:
InChI=1S/C18H24FN5O/c1-13-8-15(19)5-4-14(13)11-23-6-7-24-17(12-23)9-16(21-24)10-20-18(25)22(2)3/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,20,25)
InChIKey:
SNALNTUATACSDL-UHFFFAOYSA-N

Cite this record

CBID:322257 http://www.chembase.cn/molecule-322257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-({5-[(4-fluoro-2-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
IUPAC Traditional name
1-({5-[(4-fluoro-2-methylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
Synonyms
N'-{[5-(4-fluoro-2-methylbenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N,N-dimethylurea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11264531 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)
Acid pKa 14.667665  H Acceptors
H Donor LogD (pH = 5.5) 0.1007968 
LogD (pH = 7.4) 1.4655541  Log P 1.6114688 
Molar Refractivity 107.1479 cm3 Polarizability 35.957428 Å3
Polar Surface Area 53.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.75  LOG S -2.36 
Polar Surface Area 53.4 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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