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5-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

ChemBase ID: 341111
Molecular Formular: C20H18N4O4
Molecular Mass: 378.38132
Monoisotopic Mass: 378.13280508
SMILES and InChIs

SMILES:
c1(C(=O)N2Cc3n(nc(c3)C(=O)O)CCC2)c(=O)[nH]c(cc1)c1ccccc1
Canonical SMILES:
O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCCn2c(C1)cc(n2)C(=O)O
InChI:
InChI=1S/C20H18N4O4/c25-18-15(7-8-16(21-18)13-5-2-1-3-6-13)19(26)23-9-4-10-24-14(12-23)11-17(22-24)20(27)28/h1-3,5-8,11H,4,9-10,12H2,(H,21,25)(H,27,28)
InChIKey:
GCTGSDXTITYFQU-UHFFFAOYSA-N

Cite this record

CBID:341111 http://www.chembase.cn/molecule-341111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
IUPAC Traditional name
5-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
Synonyms
5-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13974434 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.1652257  H Acceptors
H Donor LogD (pH = 5.5) -1.7640319 
LogD (pH = 7.4) -2.905623  Log P 0.5466214 
Molar Refractivity 114.5924 cm3 Polarizability 38.07767 Å3
Polar Surface Area 104.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.13  LOG S -2.92 
Polar Surface Area 108.29 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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