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N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
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ChemBase ID:
323975
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Molecular Formular:
C15H21N5O3S2
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Molecular Mass:
383.48894
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Monoisotopic Mass:
383.10858156
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cc2nc(sc2)C)CCC1)C
Canonical SMILES:
O=C(Cc1csc(n1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
InChI:
InChI=1S/C15H21N5O3S2/c1-11-17-13(10-24-11)7-15(21)16-8-12-6-14-9-19(25(2,22)23)4-3-5-20(14)18-12/h6,10H,3-5,7-9H2,1-2H3,(H,16,21)
InChIKey:
AOFPVZIDLFZABB-UHFFFAOYSA-N
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Cite this record
CBID:323975 http://www.chembase.cn/molecule-323975.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
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IUPAC Traditional name
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N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
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Synonyms
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N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
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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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13.319212
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.1003797
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LogD (pH = 7.4)
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-1.0990117
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Log P
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-1.0989937
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Molar Refractivity
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105.5442 cm3
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Polarizability
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36.92266 Å3
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Polar Surface Area
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97.19 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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H Acceptors
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5
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H Donor
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1
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Log P
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-1.22
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LOG S
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-2.26
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Polar Surface Area
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97.19 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