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ethyl 4-{12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}-1H-pyrazole-3-carboxylate

ChemBase ID: 470185
Molecular Formular: C17H17N5O3
Molecular Mass: 339.34858
Monoisotopic Mass: 339.13313943
SMILES and InChIs

SMILES:
c12c(nc3n1cccc3)CNC(=O)CC2c1c(n[nH]c1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1n[nH]cc1C1CC(=O)NCc2c1n1ccccc1n2
InChI:
InChI=1S/C17H17N5O3/c1-2-25-17(24)15-11(8-19-21-15)10-7-14(23)18-9-12-16(10)22-6-4-3-5-13(22)20-12/h3-6,8,10H,2,7,9H2,1H3,(H,18,23)(H,19,21)
InChIKey:
LTTHRBGYGIYNEZ-UHFFFAOYSA-N

Cite this record

CBID:470185 http://www.chembase.cn/molecule-470185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}-1H-pyrazole-3-carboxylate
IUPAC Traditional name
ethyl 4-{12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}-1H-pyrazole-3-carboxylate
Synonyms
ethyl 4-(3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)-1H-pyrazole-3-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33911799 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 10.018773  H Acceptors
H Donor LogD (pH = 5.5) -0.15092246 
LogD (pH = 7.4) 0.19631651  Log P 0.20448872 
Molar Refractivity 91.2837 cm3 Polarizability 33.861168 Å3
Polar Surface Area 101.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.2  LOG S -3.16 
Polar Surface Area 101.38 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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