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N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamide
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ChemBase ID:
510278
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Molecular Formular:
C21H25N5O3
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Molecular Mass:
395.4549
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Monoisotopic Mass:
395.19573969
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SMILES and InChIs
SMILES:
c1(nn2c(c1)CN(C(=O)C(=O)Nc1c(CC)cccc1)CC2)C(=O)N1CCCC1
Canonical SMILES:
CCc1ccccc1NC(=O)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
InChI:
InChI=1S/C21H25N5O3/c1-2-15-7-3-4-8-17(15)22-19(27)21(29)25-11-12-26-16(14-25)13-18(23-26)20(28)24-9-5-6-10-24/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,22,27)
InChIKey:
VWHBJBULDVMAPW-UHFFFAOYSA-N
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Cite this record
CBID:510278 http://www.chembase.cn/molecule-510278.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamide
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IUPAC Traditional name
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N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamide
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Synonyms
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N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide
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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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11.321748
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.759398
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LogD (pH = 7.4)
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1.7593501
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Log P
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1.7593994
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Molar Refractivity
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121.439 cm3
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Polarizability
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40.737682 Å3
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Polar Surface Area
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87.54 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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4
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H Donor
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1
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Log P
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1.57
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LOG S
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-3.42
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Polar Surface Area
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87.54 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