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N-(2-methoxyethyl)-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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ChemBase ID:
321858
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Molecular Formular:
C26H39N5O2
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Molecular Mass:
453.62016
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Monoisotopic Mass:
453.31037551
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)Cc1cc2c(N(CCC2)C)cc1)CCC(C)C)C(=O)NCCOC
Canonical SMILES:
COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCCN2C)CCC(C)C
InChI:
InChI=1S/C26H39N5O2/c1-19(2)9-14-31-24-10-13-30(18-22(24)25(28-31)26(32)27-11-15-33-4)17-20-7-8-23-21(16-20)6-5-12-29(23)3/h7-8,16,19H,5-6,9-15,17-18H2,1-4H3,(H,27,32)
InChIKey:
BAKWEIPNFQHCGU-UHFFFAOYSA-N
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Cite this record
CBID:321858 http://www.chembase.cn/molecule-321858.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-methoxyethyl)-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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IUPAC Traditional name
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N-(2-methoxyethyl)-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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Synonyms
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N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-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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14.083222
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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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1.5883821
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LogD (pH = 7.4)
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3.1577847
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Log P
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3.4147742
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Molar Refractivity
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146.8222 cm3
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Polarizability
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50.693024 Å3
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Polar Surface Area
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62.63 Å2
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Rotatable Bonds
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9
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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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4.08
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LOG S
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-6.03
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Polar Surface Area
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62.63 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