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

ChemBase ID: 470758
Molecular Formular: C19H26FN5O
Molecular Mass: 359.4410432
Monoisotopic Mass: 359.2121387
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(cc(cc1)C)F)CC(C)C
Canonical SMILES:
CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ccc(cc1F)C)C
InChI:
InChI=1S/C19H26FN5O/c1-12(2)10-16(18-24-23-17-6-7-21-8-9-25(17)18)22-19(26)14-5-4-13(3)11-15(14)20/h4-5,11-12,16,21H,6-10H2,1-3H3,(H,22,26)
InChIKey:
LVSDHTNSSKKMPV-UHFFFAOYSA-N

Cite this record

CBID:470758 http://www.chembase.cn/molecule-470758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 13.4609375  H Acceptors
H Donor LogD (pH = 5.5) -0.86314607 
LogD (pH = 7.4) 0.62200415  Log P 2.165957 
Molar Refractivity 100.7709 cm3 Polarizability 37.349342 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.77  LOG S -3.33 
Polar Surface Area 71.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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