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3-{5-[3-(4-hydroxyphenyl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
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ChemBase ID:
322277
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Molecular Formular:
C18H21N3O4
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Molecular Mass:
343.37704
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Monoisotopic Mass:
343.15320617
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SMILES and InChIs
SMILES:
c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCc1ccc(cc1)O
Canonical SMILES:
OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1ccc(cc1)O
InChI:
InChI=1S/C18H21N3O4/c22-16-5-1-13(2-6-16)3-7-17(23)20-9-10-21-15(12-20)11-14(19-21)4-8-18(24)25/h1-2,5-6,11,22H,3-4,7-10,12H2,(H,24,25)
InChIKey:
UWNQVIJAGYYLLW-UHFFFAOYSA-N
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Cite this record
CBID:322277 http://www.chembase.cn/molecule-322277.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-[3-(4-hydroxyphenyl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
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IUPAC Traditional name
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3-{5-[3-(4-hydroxyphenyl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
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Synonyms
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3-{5-[3-(4-hydroxyphenyl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic 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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3.8453503
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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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-0.41331196
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LogD (pH = 7.4)
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-1.9970078
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Log P
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1.2494493
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Molar Refractivity
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102.4724 cm3
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Polarizability
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34.940212 Å3
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Polar Surface Area
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95.66 Å2
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Rotatable Bonds
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6
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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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0.37
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LOG S
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-1.44
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Polar Surface Area
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95.66 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent