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3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]urea
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ChemBase ID:
323053
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Molecular Formular:
C15H19N7O2
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Molecular Mass:
329.35706
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Monoisotopic Mass:
329.16002288
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SMILES and InChIs
SMILES:
n1c(nn(c1C)C)NC(=O)NCCc1nc2c([nH]1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)[nH]c(n2)CCNC(=O)Nc1nn(c(n1)C)C
InChI:
InChI=1S/C15H19N7O2/c1-9-17-14(21-22(9)2)20-15(23)16-7-6-13-18-11-5-4-10(24-3)8-12(11)19-13/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,20,21,23)
InChIKey:
SZARTWVTUVFLDQ-UHFFFAOYSA-N
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Cite this record
CBID:323053 http://www.chembase.cn/molecule-323053.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]urea
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IUPAC Traditional name
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3-(dimethyl-1,2,4-triazol-3-yl)-1-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]urea
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Synonyms
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N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]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)
Acid pKa
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11.41645
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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0.44640777
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LogD (pH = 7.4)
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0.8000844
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Log P
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0.8075171
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Molar Refractivity
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100.9713 cm3
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Polarizability
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34.08827 Å3
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Polar Surface Area
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109.75 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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1.58
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LOG S
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-2.95
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Polar Surface Area
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109.75 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent