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N-{[7-(5-acetylthiophene-3-carbonyl)-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:
470188
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Molecular Formular:
C24H27N5O3S
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Molecular Mass:
465.56788
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Monoisotopic Mass:
465.18346075
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SMILES and InChIs
SMILES:
c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(sc3)C(=O)C)CC2)cnc1C
Canonical SMILES:
CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc(c1)C(=O)C
InChI:
InChI=1S/C24H27N5O3S/c1-5-18-9-21(28(4)27-18)23(31)26-11-20-14(2)25-10-17-12-29(7-6-19(17)20)24(32)16-8-22(15(3)30)33-13-16/h8-10,13H,5-7,11-12H2,1-4H3,(H,26,31)
InChIKey:
OGPCEMNFDHTCIY-UHFFFAOYSA-N
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Cite this record
CBID:470188 http://www.chembase.cn/molecule-470188.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(5-acetylthiophene-3-carbonyl)-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-(5-acetylthiophene-3-carbonyl)-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-[(5-acetyl-3-thienyl)carbonyl]-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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14.034836
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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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1.2274921
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LogD (pH = 7.4)
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1.395709
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Log P
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1.3983831
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Molar Refractivity
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139.1663 cm3
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Polarizability
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47.3307 Å3
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Polar Surface Area
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97.19 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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1.85
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LOG S
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-6.65
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Polar Surface Area
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97.19 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