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N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide

ChemBase ID: 470294
Molecular Formular: C21H26N4O3
Molecular Mass: 382.45614
Monoisotopic Mass: 382.20049071
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

Cite this record

CBID:470294 http://www.chembase.cn/molecule-470294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
IUPAC Traditional name
N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
Synonyms
N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-phenoxyacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33932272 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.0510845  H Acceptors
H Donor LogD (pH = 5.5) 1.1451596 
LogD (pH = 7.4) 1.145187  Log P 1.1451883 
Molar Refractivity 115.9065 cm3 Polarizability 40.47545 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.24  LOG S -3.05 
Polar Surface Area 76.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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