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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
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ChemBase ID:
340181
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Molecular Formular:
C19H25N7O
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Molecular Mass:
367.4481
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Monoisotopic Mass:
367.21205846
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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
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Cite this record
CBID:340181 http://www.chembase.cn/molecule-340181.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
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Synonyms
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N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.9273398
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LogD (pH = 7.4)
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1.9294677
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Log P
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1.9294952
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Molar Refractivity
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129.7143 cm3
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Polarizability
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39.00146 Å3
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Polar Surface Area
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89.66 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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Acid pKa
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13.467657
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H Acceptors
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4
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H Donor
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2
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Log P
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1.71
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LOG S
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-3.34
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Polar Surface Area
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89.66 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent