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2,5-difluoro-N-(1-{7-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

ChemBase ID: 323680
Molecular Formular: C21H23F2N5OS
Molecular Mass: 431.5020264
Monoisotopic Mass: 431.15913782
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(Cc1c(ccs1)C)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
Canonical SMILES:
Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1sccc1C)C)F
InChI:
InChI=1S/C21H23F2N5OS/c1-13-6-10-30-18(13)12-27-7-5-19-25-26-20(28(19)9-8-27)14(2)24-21(29)16-11-15(22)3-4-17(16)23/h3-4,6,10-11,14H,5,7-9,12H2,1-2H3,(H,24,29)
InChIKey:
AQTBCYOBSYJUNM-UHFFFAOYSA-N

Cite this record

CBID:323680 http://www.chembase.cn/molecule-323680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11468118 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 12.59702  H Acceptors
H Donor LogD (pH = 5.5) 0.18048374 
LogD (pH = 7.4) 1.927645  Log P 3.0749512 
Molar Refractivity 114.1109 cm3 Polarizability 41.661224 Å3
Polar Surface Area 63.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.06  LOG S -5.27 
Polar Surface Area 63.05 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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