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2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

ChemBase ID: 323531
Molecular Formular: C20H25N5O2
Molecular Mass: 367.4448
Monoisotopic Mass: 367.20082507
SMILES and InChIs

SMILES:
c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)CN1C(=O)CCCCC1
Canonical SMILES:
NC(=O)Cc1nc(n(n1)c1ccc2c(c1)CCC2)CN1CCCCCC1=O
InChI:
InChI=1S/C20H25N5O2/c21-17(26)12-18-22-19(13-24-10-3-1-2-7-20(24)27)25(23-18)16-9-8-14-5-4-6-15(14)11-16/h8-9,11H,1-7,10,12-13H2,(H2,21,26)
InChIKey:
PMEPVNZQIQISLP-UHFFFAOYSA-N

Cite this record

CBID:323531 http://www.chembase.cn/molecule-323531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
IUPAC Traditional name
2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
Synonyms
2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11446029 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 15.658146  H Acceptors
H Donor LogD (pH = 5.5) 2.2596638 
LogD (pH = 7.4) 2.2596688  Log P 2.2596688 
Molar Refractivity 103.5039 cm3 Polarizability 39.423786 Å3
Polar Surface Area 94.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.3  LOG S -3.84 
Polar Surface Area 94.11 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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