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

ChemBase ID: 341715
Molecular Formular: C24H28N4O
Molecular Mass: 388.50532
Monoisotopic Mass: 388.22631154
SMILES and InChIs

SMILES:
c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c2c(ccc1)cccc2
Canonical SMILES:
O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1cccc2
InChI:
InChI=1S/C24H28N4O/c29-24(19-8-4-9-19)25-15-21-14-22-17-27(12-5-13-28(22)26-21)16-20-10-3-7-18-6-1-2-11-23(18)20/h1-3,6-7,10-11,14,19H,4-5,8-9,12-13,15-17H2,(H,25,29)
InChIKey:
ZCVPKFGFXKILEP-UHFFFAOYSA-N

Cite this record

CBID:341715 http://www.chembase.cn/molecule-341715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14057130 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 14.281272  H Acceptors
H Donor LogD (pH = 5.5) 1.1599929 
LogD (pH = 7.4) 2.7818174  Log P 3.1153402 
Molar Refractivity 126.736 cm3 Polarizability 45.716267 Å3
Polar Surface Area 50.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.23  LOG S -3.94 
Polar Surface Area 50.16 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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