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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
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ChemBase ID:
470185
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Molecular Formular:
C17H17N5O3
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Molecular Mass:
339.34858
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Monoisotopic Mass:
339.13313943
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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
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Cite this record
CBID:470185 http://www.chembase.cn/molecule-470185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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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
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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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10.018773
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.15092246
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LogD (pH = 7.4)
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0.19631651
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Log P
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0.20448872
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Molar Refractivity
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91.2837 cm3
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Polarizability
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33.861168 Å3
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Polar Surface Area
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101.38 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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5
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H Donor
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2
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Log P
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0.2
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LOG S
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-3.16
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Polar Surface Area
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101.38 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