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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
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ChemBase ID:
341715
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Molecular Formular:
C24H28N4O
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Molecular Mass:
388.50532
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Monoisotopic Mass:
388.22631154
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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
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Cite this record
CBID:341715 http://www.chembase.cn/molecule-341715.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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N-{[5-(naphthalen-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
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Synonyms
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N-{[5-(1-naphthylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
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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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14.281272
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.1599929
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LogD (pH = 7.4)
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2.7818174
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Log P
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3.1153402
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Molar Refractivity
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126.736 cm3
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Polarizability
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45.716267 Å3
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Polar Surface Area
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50.16 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.23
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LOG S
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-3.94
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Polar Surface Area
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50.16 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent