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4-(3-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}propoxy)benzamide

ChemBase ID: 320804
Molecular Formular: C16H16N4O3
Molecular Mass: 312.32324
Monoisotopic Mass: 312.12224039
SMILES and InChIs

SMILES:
c1(=O)c2n(cnn1CCCOc1ccc(C(=O)N)cc1)ccc2
Canonical SMILES:
NC(=O)c1ccc(cc1)OCCCn1ncn2c(c1=O)ccc2
InChI:
InChI=1S/C16H16N4O3/c17-15(21)12-4-6-13(7-5-12)23-10-2-9-20-16(22)14-3-1-8-19(14)11-18-20/h1,3-8,11H,2,9-10H2,(H2,17,21)
InChIKey:
ONOJBFYNSJEWBP-UHFFFAOYSA-N

Cite this record

CBID:320804 http://www.chembase.cn/molecule-320804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}propoxy)benzamide
IUPAC Traditional name
4-(3-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}propoxy)benzamide
Synonyms
4-[3-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)propoxy]benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.619178  H Acceptors
H Donor LogD (pH = 5.5) 0.48406705 
LogD (pH = 7.4) 0.4842391  Log P 0.48424125 
Molar Refractivity 84.6979 cm3 Polarizability 31.379478 Å3
Polar Surface Area 89.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.56  LOG S -1.96 
Polar Surface Area 91.62 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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