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7-benzyl-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

ChemBase ID: 470527
Molecular Formular: C19H20N4
Molecular Mass: 304.3889
Monoisotopic Mass: 304.16879666
SMILES and InChIs

SMILES:
n12c(nnc1CCN(CC2)Cc1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1
InChI:
InChI=1S/C19H20N4/c1-3-7-16(8-4-1)15-22-12-11-18-20-21-19(23(18)14-13-22)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKey:
XVRDCLDBSCZVOA-UHFFFAOYSA-N

Cite this record

CBID:470527 http://www.chembase.cn/molecule-470527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-benzyl-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
IUPAC Traditional name
7-benzyl-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
Synonyms
7-benzyl-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Molar Refractivity 104.44 cm3 Polarizability 36.013126 Å3
Polar Surface Area 33.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 0.37515253 
LogD (pH = 7.4) 2.1482315  Log P 2.9472945 
Polar Surface Area 33.95 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.69  LOG S -3.29 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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