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4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
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ChemBase ID:
321063
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Molecular Formular:
C15H18N4O3S
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Molecular Mass:
334.39342
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Monoisotopic Mass:
334.10996146
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1ccc(C(=O)N2CC(c3[nH]ncc3)CCC2)cc1)N
Canonical SMILES:
O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCC(C1)c1ccn[nH]1
InChI:
InChI=1S/C15H18N4O3S/c16-23(21,22)13-5-3-11(4-6-13)15(20)19-9-1-2-12(10-19)14-7-8-17-18-14/h3-8,12H,1-2,9-10H2,(H,17,18)(H2,16,21,22)
InChIKey:
HEPLJTPDJMSGAD-UHFFFAOYSA-N
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Cite this record
CBID:321063 http://www.chembase.cn/molecule-321063.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
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IUPAC Traditional name
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4-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]benzenesulfonamide
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Synonyms
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4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}benzenesulfonamide
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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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9.943728
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.3360729
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LogD (pH = 7.4)
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0.33514583
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Log P
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0.3362463
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Molar Refractivity
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87.4164 cm3
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Polarizability
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33.37294 Å3
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Polar Surface Area
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109.15 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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-0.35
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LOG S
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-2.65
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Polar Surface Area
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109.15 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent