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(2H-1,3-benzodioxol-5-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
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ChemBase ID:
321273
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Molecular Formular:
C17H22N4O2
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Molecular Mass:
314.38218
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Monoisotopic Mass:
314.17427596
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SMILES and InChIs
SMILES:
n1n2c(cc1CN(Cc1cc3c(OCO3)cc1)C)CNCCC2
Canonical SMILES:
CN(Cc1nn2c(c1)CNCCC2)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C17H22N4O2/c1-20(10-13-3-4-16-17(7-13)23-12-22-16)11-14-8-15-9-18-5-2-6-21(15)19-14/h3-4,7-8,18H,2,5-6,9-12H2,1H3
InChIKey:
LPNXOIUFYOCWIQ-UHFFFAOYSA-N
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Cite this record
CBID:321273 http://www.chembase.cn/molecule-321273.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2H-1,3-benzodioxol-5-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
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IUPAC Traditional name
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(2H-1,3-benzodioxol-5-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
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Synonyms
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(1,3-benzodioxol-5-ylmethyl)methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amine
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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)
H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.8893878
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LogD (pH = 7.4)
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-0.18480653
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Log P
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1.1384659
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Molar Refractivity
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99.3833 cm3
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Polarizability
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34.318813 Å3
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Polar Surface Area
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51.55 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.19
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LOG S
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-1.5
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Polar Surface Area
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51.55 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent