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3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

ChemBase ID: 470707
Molecular Formular: C13H21N7O2
Molecular Mass: 307.35154
Monoisotopic Mass: 307.17567295
SMILES and InChIs

SMILES:
c1(c(nn(c1)C)C)NC(=O)NCCc1n(cnn1)CCOC
Canonical SMILES:
COCCn1cnnc1CCNC(=O)Nc1cn(nc1C)C
InChI:
InChI=1S/C13H21N7O2/c1-10-11(8-19(2)18-10)16-13(21)14-5-4-12-17-15-9-20(12)6-7-22-3/h8-9H,4-7H2,1-3H3,(H2,14,16,21)
InChIKey:
KZHHCPNUEHOUKF-UHFFFAOYSA-N

Cite this record

CBID:470707 http://www.chembase.cn/molecule-470707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
IUPAC Traditional name
3-(1,3-dimethylpyrazol-4-yl)-1-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
Synonyms
N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 34003339 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 11.310099  H Acceptors
H Donor LogD (pH = 5.5) -1.207647 
LogD (pH = 7.4) -1.2073076  Log P -1.2072519 
Molar Refractivity 95.7395 cm3 Polarizability 30.281738 Å3
Polar Surface Area 98.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.55  LOG S -2.28 
Polar Surface Area 98.89 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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