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(2E)-N-({3-methyl-7-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
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ChemBase ID:
341511
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Molecular Formular:
C26H29N5O2
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Molecular Mass:
443.54076
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Monoisotopic Mass:
443.23212519
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SMILES and InChIs
SMILES:
N1(C(=O)CCn2nc(cc2)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
Canonical SMILES:
O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1ccc(n1)C)/C=C/c1ccccc1
InChI:
InChI=1S/C26H29N5O2/c1-19-10-14-31(29-19)15-12-26(33)30-13-11-23-22(18-30)16-27-20(2)24(23)17-28-25(32)9-8-21-6-4-3-5-7-21/h3-10,14,16H,11-13,15,17-18H2,1-2H3,(H,28,32)/b9-8+
InChIKey:
NFWHDCDZEWOLJK-CMDGGOBGSA-N
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Cite this record
CBID:341511 http://www.chembase.cn/molecule-341511.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E)-N-({3-methyl-7-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
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IUPAC Traditional name
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(2E)-N-({3-methyl-7-[3-(3-methylpyrazol-1-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
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Synonyms
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(2E)-N-({3-methyl-7-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide
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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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15.338648
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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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1.6980928
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LogD (pH = 7.4)
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1.8673011
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Log P
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1.869988
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Molar Refractivity
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140.6427 cm3
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Polarizability
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48.87653 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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7
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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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2.07
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LOG S
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-6.48
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent