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N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
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ChemBase ID:
341475
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Molecular Formular:
C25H28ClN5O3
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Molecular Mass:
481.97452
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Monoisotopic Mass:
481.18806746
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)CCc1ccccc1)C
Canonical SMILES:
O=C(NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C)CCc1ccccc1
InChI:
InChI=1S/C25H28ClN5O3/c1-17(27-24(32)8-7-18-5-3-2-4-6-18)25-29-28-23-9-10-30(11-12-31(23)25)15-19-13-21-22(14-20(19)26)34-16-33-21/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,27,32)
InChIKey:
YSDGVTWSQILYSZ-UHFFFAOYSA-N
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Cite this record
CBID:341475 http://www.chembase.cn/molecule-341475.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
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IUPAC Traditional name
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N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
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Synonyms
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N-(1-{7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
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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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12.649308
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.8325144
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LogD (pH = 7.4)
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2.5384083
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Log P
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3.0152566
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Molar Refractivity
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130.9711 cm3
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Polarizability
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50.06527 Å3
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Polar Surface Area
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81.51 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.16
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LOG S
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-4.5
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Polar Surface Area
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81.51 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent