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3-{5-[2-(pyridin-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
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ChemBase ID:
460270
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Molecular Formular:
C20H25N5O2
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Molecular Mass:
367.4448
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Monoisotopic Mass:
367.20082507
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SMILES and InChIs
SMILES:
c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C(=O)Cc1cnccc1)C2
Canonical SMILES:
O=C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)Cc1cccnc1
InChI:
InChI=1S/C20H25N5O2/c26-19(23-8-1-2-9-23)6-5-17-13-18-15-24(10-11-25(18)22-17)20(27)12-16-4-3-7-21-14-16/h3-4,7,13-14H,1-2,5-6,8-12,15H2
InChIKey:
YUFAJTDWUWZQCD-UHFFFAOYSA-N
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Cite this record
CBID:460270 http://www.chembase.cn/molecule-460270.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-[2-(pyridin-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
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IUPAC Traditional name
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3-{5-[2-(pyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
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Synonyms
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2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(3-pyridinylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.14410125
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LogD (pH = 7.4)
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-0.06416701
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Log P
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-0.06301955
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Molar Refractivity
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112.8902 cm3
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Polarizability
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38.897648 Å3
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Polar Surface Area
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71.33 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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-0.33
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LOG S
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-1.61
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Polar Surface Area
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71.33 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent