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3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

ChemBase ID: 340181
Molecular Formular: C19H25N7O
Molecular Mass: 367.4481
Monoisotopic Mass: 367.21205846
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(Cn2ncnc2)ccc1
Canonical SMILES:
CCCn1nc(c(c1C)CNC(=O)Nc1cccc(c1)Cn1ncnc1)C
InChI:
InChI=1S/C19H25N7O/c1-4-8-26-15(3)18(14(2)24-26)10-21-19(27)23-17-7-5-6-16(9-17)11-25-13-20-12-22-25/h5-7,9,12-13H,4,8,10-11H2,1-3H3,(H2,21,23,27)
InChIKey:
PARPETVORXDLEO-UHFFFAOYSA-N

Cite this record

CBID:340181 http://www.chembase.cn/molecule-340181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
IUPAC Traditional name
3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
Synonyms
N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

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) 1.9273398  LogD (pH = 7.4) 1.9294677 
Log P 1.9294952  Molar Refractivity 129.7143 cm3
Polarizability 39.00146 Å3 Polar Surface Area 89.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.467657 
H Acceptors H Donor
Log P 1.71  LOG S -3.34 
Polar Surface Area 89.66 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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