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1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

ChemBase ID: 321543
Molecular Formular: C15H19N7O2
Molecular Mass: 329.35706
Monoisotopic Mass: 329.16002288
SMILES and InChIs

SMILES:
c12nn(nc1cccc2NC(=O)N(Cc1n[nH]c(c1)COC)C)C
Canonical SMILES:
COCc1[nH]nc(c1)CN(C(=O)Nc1cccc2c1nn(n2)C)C
InChI:
InChI=1S/C15H19N7O2/c1-21(8-10-7-11(9-24-3)18-17-10)15(23)16-12-5-4-6-13-14(12)20-22(2)19-13/h4-7H,8-9H2,1-3H3,(H,16,23)(H,17,18)
InChIKey:
NHTNQVVDULEHEZ-UHFFFAOYSA-N

Cite this record

CBID:321543 http://www.chembase.cn/molecule-321543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
IUPAC Traditional name
1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
Synonyms
N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11166080 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 11.242012  H Acceptors
H Donor LogD (pH = 5.5) 0.74396807 
LogD (pH = 7.4) 0.7439467  Log P 0.744007 
Molar Refractivity 102.1517 cm3 Polarizability 34.17765 Å3
Polar Surface Area 100.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.09  LOG S -2.83 
Polar Surface Area 100.96 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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