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2,2-diphenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

ChemBase ID: 341233
Molecular Formular: C22H24N4O
Molecular Mass: 360.45216
Monoisotopic Mass: 360.19501141
SMILES and InChIs

SMILES:
n12nc(cc1CNCCC2)CNC(=O)C(c1ccccc1)c1ccccc1
Canonical SMILES:
O=C(C(c1ccccc1)c1ccccc1)NCc1nn2c(c1)CNCCC2
InChI:
InChI=1S/C22H24N4O/c27-22(24-15-19-14-20-16-23-12-7-13-26(20)25-19)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,21,23H,7,12-13,15-16H2,(H,24,27)
InChIKey:
IXGIWFRJHDNLIR-UHFFFAOYSA-N

Cite this record

CBID:341233 http://www.chembase.cn/molecule-341233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-diphenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
IUPAC Traditional name
2,2-diphenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
Synonyms
2,2-diphenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.883959  H Acceptors
H Donor LogD (pH = 5.5) -0.58046085 
LogD (pH = 7.4) 1.0480334  Log P 2.3051076 
Molar Refractivity 117.7697 cm3 Polarizability 41.142303 Å3
Polar Surface Area 58.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.41  LOG S -3.03 
Polar Surface Area 58.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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