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1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
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ChemBase ID:
370462
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Molecular Formular:
C31H28N6O2
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Molecular Mass:
516.59302
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Monoisotopic Mass:
516.22737417
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SMILES and InChIs
SMILES:
n1(c(c(cn1)C(=O)NCc1cc2c(N(CCC2)C)cc1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
Canonical SMILES:
O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCc1ccc2c(c1)CCCN2C
InChI:
InChI=1S/C31H28N6O2/c1-36-14-4-7-22-16-20(10-13-26(22)36)17-32-30(38)25-19-34-37(29(25)27-9-5-15-39-27)31-33-18-23-12-11-21-6-2-3-8-24(21)28(23)35-31/h2-3,5-6,8-10,13,15-16,18-19H,4,7,11-12,14,17H2,1H3,(H,32,38)
InChIKey:
DJUGDCBHFQVQOZ-UHFFFAOYSA-N
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Cite this record
CBID:370462 http://www.chembase.cn/molecule-370462.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrazole-4-carboxamide
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Synonyms
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1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1H-pyrazole-4-carboxamide
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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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13.436712
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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5.3339067
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LogD (pH = 7.4)
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5.4279547
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Log P
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5.429296
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Molar Refractivity
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152.4059 cm3
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Polarizability
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58.517536 Å3
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Polar Surface Area
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89.08 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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false
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H Acceptors
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6
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H Donor
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1
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Log P
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6.06
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LOG S
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-8.98
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Polar Surface Area
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89.08 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