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N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2,5-difluorobenzamide

ChemBase ID: 340146
Molecular Formular: C23H23F2N5O3
Molecular Mass: 455.4572264
Monoisotopic Mass: 455.17689606
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
Canonical SMILES:
Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C)F
InChI:
InChI=1S/C23H23F2N5O3/c1-14(26-23(31)17-11-16(24)3-4-18(17)25)22-28-27-21-6-7-29(8-9-30(21)22)12-15-2-5-19-20(10-15)33-13-32-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,26,31)
InChIKey:
SKSFETBFEHHLPF-UHFFFAOYSA-N

Cite this record

CBID:340146 http://www.chembase.cn/molecule-340146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13830651 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 12.596991  H Acceptors
H Donor LogD (pH = 5.5) -0.04320267 
LogD (pH = 7.4) 1.6962729  Log P 2.2718818 
Molar Refractivity 117.9467 cm3 Polarizability 43.731194 Å3
Polar Surface Area 81.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.3  LOG S -4.57 
Polar Surface Area 81.51 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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