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N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
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ChemBase ID:
340908
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Molecular Formular:
C24H26ClN5O2
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Molecular Mass:
451.94854
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Monoisotopic Mass:
451.17750278
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SMILES and InChIs
SMILES:
c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(Cl)ccc3)CC2)cnc1C
Canonical SMILES:
CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)Cl)C
InChI:
InChI=1S/C24H26ClN5O2/c1-4-19-11-22(29(3)28-19)23(31)27-13-21-15(2)26-12-17-14-30(9-8-20(17)21)24(32)16-6-5-7-18(25)10-16/h5-7,10-12H,4,8-9,13-14H2,1-3H3,(H,27,31)
InChIKey:
YXYNOSFHQKAOLI-UHFFFAOYSA-N
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Cite this record
CBID:340908 http://www.chembase.cn/molecule-340908.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-{[7-(3-chlorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
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Synonyms
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N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-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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14.362168
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.361008
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LogD (pH = 7.4)
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2.5292249
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Log P
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2.531899
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Molar Refractivity
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136.6784 cm3
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Polarizability
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46.747902 Å3
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Polar Surface Area
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80.12 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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true
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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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Log P
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2.98
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LOG S
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-7.14
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Polar Surface Area
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80.12 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