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

ChemBase ID: 341644
Molecular Formular: C24H31N5O3S
Molecular Mass: 469.59964
Monoisotopic Mass: 469.21476088
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(NS(=O)(=O)C)C(C)C
Canonical SMILES:
CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)NS(=O)(=O)C)C
InChI:
InChI=1S/C24H31N5O3S/c1-18(2)23(27-33(3,30)31)24-26-25-22-12-13-28(14-15-29(22)24)17-19-8-7-11-21(16-19)32-20-9-5-4-6-10-20/h4-11,16,18,23,27H,12-15,17H2,1-3H3
InChIKey:
CUAHWBNGSCZSIX-UHFFFAOYSA-N

Cite this record

CBID:341644 http://www.chembase.cn/molecule-341644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-methyl-1-{7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)methanesulfonamide
IUPAC Traditional name
N-(2-methyl-1-{7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)methanesulfonamide
Synonyms
N-{2-methyl-1-[7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}methanesulfonamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14048271 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 9.895539  H Acceptors
H Donor LogD (pH = 5.5) 0.013179489 
LogD (pH = 7.4) 1.7635144  Log P 2.3113396 
Molar Refractivity 129.9139 cm3 Polarizability 50.547977 Å3
Polar Surface Area 89.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.6  LOG S -3.98 
Polar Surface Area 89.35 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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