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3-phenyl-N-{1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
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ChemBase ID:
470552
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Molecular Formular:
C22H27N5OS
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Molecular Mass:
409.54768
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Monoisotopic Mass:
409.19363151
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(Cc1sccc1)CC2)C(NC(=O)CCc1ccccc1)C
Canonical SMILES:
O=C(NC(c1nnc2n1CCN(CC2)Cc1cccs1)C)CCc1ccccc1
InChI:
InChI=1S/C22H27N5OS/c1-17(23-21(28)10-9-18-6-3-2-4-7-18)22-25-24-20-11-12-26(13-14-27(20)22)16-19-8-5-15-29-19/h2-8,15,17H,9-14,16H2,1H3,(H,23,28)
InChIKey:
VSNVBXIBXZVYLW-UHFFFAOYSA-N
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Cite this record
CBID:470552 http://www.chembase.cn/molecule-470552.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-phenyl-N-{1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
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IUPAC Traditional name
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3-phenyl-N-{1-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
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Synonyms
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3-phenyl-N-{1-[7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
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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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13.054341
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.117070906
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LogD (pH = 7.4)
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1.8902514
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Log P
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2.70086
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Molar Refractivity
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117.2893 cm3
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Polarizability
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44.362816 Å3
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Polar Surface Area
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63.05 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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5
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H Donor
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1
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Log P
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1.68
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LOG S
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-4.49
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Polar Surface Area
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63.05 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