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1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(5-methylpyrazine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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ChemBase ID:
321610
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Molecular Formular:
C23H26N6O3
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Molecular Mass:
434.49094
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Monoisotopic Mass:
434.20663872
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)C(=O)c1ncc(nc1)C)CC)C(=O)NCc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnc(cn1)C)CC
InChI:
InChI=1S/C23H26N6O3/c1-4-29-20-9-10-28(23(31)19-13-24-15(2)11-25-19)14-18(20)21(27-29)22(30)26-12-16-5-7-17(32-3)8-6-16/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H,26,30)
InChIKey:
CHTMGTJOWHETFK-UHFFFAOYSA-N
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Cite this record
CBID:321610 http://www.chembase.cn/molecule-321610.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(5-methylpyrazine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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IUPAC Traditional name
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1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(5-methylpyrazine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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Synonyms
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1-ethyl-N-(4-methoxybenzyl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-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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13.99025
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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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LogD (pH = 5.5)
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0.62040955
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LogD (pH = 7.4)
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0.6204116
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Log P
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0.6204117
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Molar Refractivity
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131.0765 cm3
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Polarizability
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44.770065 Å3
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Polar Surface Area
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102.24 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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7
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H Donor
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1
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Log P
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1.11
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LOG S
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-5.65
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Polar Surface Area
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102.24 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