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1-cyclohexyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
410071
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Molecular Formular:
C19H26N4O4
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Molecular Mass:
374.43414
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Monoisotopic Mass:
374.19540533
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SMILES and InChIs
SMILES:
c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1cc(CNC(=O)c2nnn(c2)C2CCCCC2)cc(c1OC)OC
InChI:
InChI=1S/C19H26N4O4/c1-25-16-9-13(10-17(26-2)18(16)27-3)11-20-19(24)15-12-23(22-21-15)14-7-5-4-6-8-14/h9-10,12,14H,4-8,11H2,1-3H3,(H,20,24)
InChIKey:
WOBFMMBZWISTIV-UHFFFAOYSA-N
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Cite this record
CBID:410071 http://www.chembase.cn/molecule-410071.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-cyclohexyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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1-cyclohexyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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1-cyclohexyl-N-(3,4,5-trimethoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
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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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11.687856
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.5311263
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LogD (pH = 7.4)
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2.5311067
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Log P
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2.5311265
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Molar Refractivity
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111.9379 cm3
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Polarizability
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38.384266 Å3
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Polar Surface Area
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87.5 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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H Acceptors
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7
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H Donor
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1
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Log P
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2.02
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LOG S
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-4.98
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Polar Surface Area
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87.5 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent