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4-{[2-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
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ChemBase ID:
340613
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Molecular Formular:
C17H20N4O3
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Molecular Mass:
328.3657
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Monoisotopic Mass:
328.15354052
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SMILES and InChIs
SMILES:
n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(C(=O)O)cc1
Canonical SMILES:
CC(=O)NCc1cc2n(n1)CCN(C2)Cc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C17H20N4O3/c1-12(22)18-9-15-8-16-11-20(6-7-21(16)19-15)10-13-2-4-14(5-3-13)17(23)24/h2-5,8H,6-7,9-11H2,1H3,(H,18,22)(H,23,24)
InChIKey:
FMXNGGBWTONJDS-UHFFFAOYSA-N
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Cite this record
CBID:340613 http://www.chembase.cn/molecule-340613.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[2-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
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IUPAC Traditional name
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4-{[2-(acetamidomethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
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Synonyms
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4-{[2-[(acetylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}benzoic acid
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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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4.0096426
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-2.0831306
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LogD (pH = 7.4)
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-2.4464147
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Log P
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-2.0940702
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Molar Refractivity
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100.6764 cm3
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Polarizability
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33.889534 Å3
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Polar Surface Area
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87.46 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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5
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H Donor
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2
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Log P
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-0.59
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LOG S
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-2.4
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Polar Surface Area
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87.46 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