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2-chloro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
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ChemBase ID:
528014
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Molecular Formular:
C16H19ClN4O3S
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Molecular Mass:
382.86506
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Monoisotopic Mass:
382.08663917
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(Cl)cccc2)CCC1)C
Canonical SMILES:
O=C(c1ccccc1Cl)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
InChI:
InChI=1S/C16H19ClN4O3S/c1-25(23,24)20-7-4-8-21-13(11-20)9-12(19-21)10-18-16(22)14-5-2-3-6-15(14)17/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,18,22)
InChIKey:
DKPIMLFHKALFEK-UHFFFAOYSA-N
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Cite this record
CBID:528014 http://www.chembase.cn/molecule-528014.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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2-chloro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
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IUPAC Traditional name
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2-chloro-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
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Synonyms
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2-chloro-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
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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)
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Acid pKa
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13.42439
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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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0.35714957
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LogD (pH = 7.4)
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0.35717705
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Log P
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0.35717776
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Molar Refractivity
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107.0205 cm3
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Polarizability
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37.17427 Å3
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Polar Surface Area
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84.3 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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1
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Log P
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0.65
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LOG S
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-2.55
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Polar Surface Area
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84.3 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