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N-{[5-(2-phenylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
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ChemBase ID:
360076
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Molecular Formular:
C18H26N4O2S
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Molecular Mass:
362.48964
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Monoisotopic Mass:
362.17764709
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CC(c1ccccc1)C
Canonical SMILES:
CC(c1ccccc1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
InChI:
InChI=1S/C18H26N4O2S/c1-15(16-7-4-3-5-8-16)13-21-9-6-10-22-18(14-21)11-17(20-22)12-19-25(2,23)24/h3-5,7-8,11,15,19H,6,9-10,12-14H2,1-2H3
InChIKey:
YJOVAYNPEFOWBE-UHFFFAOYSA-N
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Cite this record
CBID:360076 http://www.chembase.cn/molecule-360076.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[5-(2-phenylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
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IUPAC Traditional name
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N-{[5-(2-phenylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
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Synonyms
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N-{[5-(2-phenylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
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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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10.197165
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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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-1.4890591
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LogD (pH = 7.4)
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0.2810251
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Log P
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1.0501715
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Molar Refractivity
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111.1132 cm3
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Polarizability
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39.25013 Å3
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Polar Surface Area
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67.23 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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1.05
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LOG S
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-1.73
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Polar Surface Area
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67.23 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent