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N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
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ChemBase ID:
470294
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Molecular Formular:
C21H26N4O3
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Molecular Mass:
382.45614
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Monoisotopic Mass:
382.20049071
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)COc1ccccc1)CCCN(C(=O)C1CCC1)C2
Canonical SMILES:
O=C(COc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
InChI:
InChI=1S/C21H26N4O3/c26-20(15-28-19-8-2-1-3-9-19)22-13-17-12-18-14-24(10-5-11-25(18)23-17)21(27)16-6-4-7-16/h1-3,8-9,12,16H,4-7,10-11,13-15H2,(H,22,26)
InChIKey:
DFPXAJSGHDJEOF-UHFFFAOYSA-N
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Cite this record
CBID:470294 http://www.chembase.cn/molecule-470294.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
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IUPAC Traditional name
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N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
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Synonyms
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N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-phenoxyacetamide
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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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13.0510845
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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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1.1451596
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LogD (pH = 7.4)
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1.145187
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Log P
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1.1451883
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Molar Refractivity
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115.9065 cm3
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Polarizability
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40.47545 Å3
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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6
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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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1.24
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LOG S
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-3.05
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent