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N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide

ChemBase ID: 341485
Molecular Formular: C22H26FN5O2
Molecular Mass: 411.4725432
Monoisotopic Mass: 411.20705332
SMILES and InChIs

SMILES:
n12c(nnc1CCN(Cc1oc(cc1)CC)CC2)CNC(=O)Cc1cc(F)ccc1
Canonical SMILES:
CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
InChI:
InChI=1S/C22H26FN5O2/c1-2-18-6-7-19(30-18)15-27-9-8-20-25-26-21(28(20)11-10-27)14-24-22(29)13-16-4-3-5-17(23)12-16/h3-7,12H,2,8-11,13-15H2,1H3,(H,24,29)
InChIKey:
NNGRDGCQAXTWPN-UHFFFAOYSA-N

Cite this record

CBID:341485 http://www.chembase.cn/molecule-341485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide
IUPAC Traditional name
N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide
Synonyms
N-({7-[(5-ethyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14026109 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.310003  H Acceptors
H Donor LogD (pH = 5.5) -0.5389259 
LogD (pH = 7.4) 1.1824101  Log P 1.699678 
Molar Refractivity 113.5855 cm3 Polarizability 42.190884 Å3
Polar Surface Area 76.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.52  LOG S -4.46 
Polar Surface Area 76.19 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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