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N-{2-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-3-carboxamide
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ChemBase ID:
866087
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Molecular Formular:
C22H27N5O2
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Molecular Mass:
393.48208
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Monoisotopic Mass:
393.21647513
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SMILES and InChIs
SMILES:
n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)CCCc1ccccc1
Canonical SMILES:
O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
InChI:
InChI=1S/C22H27N5O2/c28-22(19-10-16-29-17-19)23-11-8-20-24-25-21-9-13-26(14-15-27(20)21)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,10,16-17H,4,7-9,11-15H2,(H,23,28)
InChIKey:
KRRRZMRUGPSLAG-UHFFFAOYSA-N
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Cite this record
CBID:866087 http://www.chembase.cn/molecule-866087.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-3-carboxamide
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IUPAC Traditional name
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N-{2-[7-(3-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-3-carboxamide
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Synonyms
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N-{2-[7-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-furamide
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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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14.037603
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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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-1.0079039
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LogD (pH = 7.4)
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0.73488706
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Log P
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1.9049684
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Molar Refractivity
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113.8219 cm3
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Polarizability
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42.29417 Å3
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Polar Surface Area
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76.19 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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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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Log P
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0.78
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LOG S
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-4.49
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Polar Surface Area
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76.19 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent