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3-{2-[1-(propan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

ChemBase ID: 350067
Molecular Formular: C18H20N8O
Molecular Mass: 364.4044
Monoisotopic Mass: 364.1760073
SMILES and InChIs

SMILES:
n1c(nn(c1CCn1c(=O)c2c(nc1)cccc2)C(C)C)Cn1ncnc1
Canonical SMILES:
CC(n1nc(nc1CCn1cnc2c(c1=O)cccc2)Cn1cncn1)C
InChI:
InChI=1S/C18H20N8O/c1-13(2)26-17(22-16(23-26)9-25-11-19-10-21-25)7-8-24-12-20-15-6-4-3-5-14(15)18(24)27/h3-6,10-13H,7-9H2,1-2H3
InChIKey:
WZPAMKWBTQGJAW-UHFFFAOYSA-N

Cite this record

CBID:350067 http://www.chembase.cn/molecule-350067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[1-(propan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
3-{2-[2-isopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}quinazolin-4-one
Synonyms
3-{2-[1-isopropyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}quinazolin-4(3H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.1263577  LogD (pH = 7.4) 1.1284583 
Log P 1.1284851  Molar Refractivity 125.8808 cm3
Polarizability 36.95354 Å3 Polar Surface Area 94.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.37  LOG S -2.17 
Polar Surface Area 96.31 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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