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

ChemBase ID: 360076
Molecular Formular: C18H26N4O2S
Molecular Mass: 362.48964
Monoisotopic Mass: 362.17764709
SMILES and InChIs

SMILES:
c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CC(c1ccccc1)C
Canonical SMILES:
CC(c1ccccc1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
InChI:
InChI=1S/C18H26N4O2S/c1-15(16-7-4-3-5-8-16)13-21-9-6-10-22-18(14-21)11-17(20-22)12-19-25(2,23)24/h3-5,7-8,11,15,19H,6,9-10,12-14H2,1-2H3
InChIKey:
YJOVAYNPEFOWBE-UHFFFAOYSA-N

Cite this record

CBID:360076 http://www.chembase.cn/molecule-360076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16757489 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 10.197165  H Acceptors
H Donor LogD (pH = 5.5) -1.4890591 
LogD (pH = 7.4) 0.2810251  Log P 1.0501715 
Molar Refractivity 111.1132 cm3 Polarizability 39.25013 Å3
Polar Surface Area 67.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.05  LOG S -1.73 
Polar Surface Area 67.23 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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