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1-{5-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
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ChemBase ID:
321161
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Molecular Formular:
C21H24N4O2
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Molecular Mass:
364.44086
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Monoisotopic Mass:
364.18992603
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SMILES and InChIs
SMILES:
c12c(c3c([nH]2)cccc3)CCN(C1CC(C)C)C(=O)c1cc(n[nH]1)C(=O)C
Canonical SMILES:
CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C(=O)C)C
InChI:
InChI=1S/C21H24N4O2/c1-12(2)10-19-20-15(14-6-4-5-7-16(14)22-20)8-9-25(19)21(27)18-11-17(13(3)26)23-24-18/h4-7,11-12,19,22H,8-10H2,1-3H3,(H,23,24)
InChIKey:
DYGGNJHIKBYSIS-UHFFFAOYSA-N
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Cite this record
CBID:321161 http://www.chembase.cn/molecule-321161.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{5-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
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IUPAC Traditional name
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1-{5-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethanone
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Synonyms
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1-{5-[(1-isobutyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-1H-pyrazol-3-yl}ethanone
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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)
Molar Refractivity
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105.5041 cm3
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Polarizability
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40.6752 Å3
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Polar Surface Area
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81.85 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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Acid pKa
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7.827637
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.8907433
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LogD (pH = 7.4)
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2.7588313
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Log P
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2.8927312
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Polar Surface Area
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81.85 Å2
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Rotatable Bonds
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3
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H Acceptors
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3
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H Donor
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2
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Log P
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3.46
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LOG S
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-5.42
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent