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N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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ChemBase ID:
340502
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Molecular Formular:
C17H22N4OS
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Molecular Mass:
330.44778
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Monoisotopic Mass:
330.15143234
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SMILES and InChIs
SMILES:
c1(nn2c(c1)CNCC2)C(=O)NCCc1c2c(sc1)CCCC2
Canonical SMILES:
O=C(c1nn2c(c1)CNCC2)NCCc1csc2c1CCCC2
InChI:
InChI=1S/C17H22N4OS/c22-17(15-9-13-10-18-7-8-21(13)20-15)19-6-5-12-11-23-16-4-2-1-3-14(12)16/h9,11,18H,1-8,10H2,(H,19,22)
InChIKey:
WXKVEWDYPYSUDG-UHFFFAOYSA-N
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Cite this record
CBID:340502 http://www.chembase.cn/molecule-340502.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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IUPAC Traditional name
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N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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Synonyms
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N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
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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)
Acid pKa
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14.0595455
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.8371531
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LogD (pH = 7.4)
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2.328786
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Log P
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2.5463674
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Molar Refractivity
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103.6147 cm3
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Polarizability
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34.63526 Å3
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Polar Surface Area
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58.95 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.18
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LOG S
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-3.47
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Polar Surface Area
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58.95 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent