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3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
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ChemBase ID:
323594
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Molecular Formular:
C20H19N5O2
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Molecular Mass:
361.39716
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Monoisotopic Mass:
361.15387487
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SMILES and InChIs
SMILES:
c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
Canonical SMILES:
Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
InChI:
InChI=1S/C20H19N5O2/c1-12-5-6-16-15(10-12)13(2)18(27-16)20(26)22-9-7-17-23-19(25-24-17)14-4-3-8-21-11-14/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKey:
UVNWHTDOSNAVBJ-UHFFFAOYSA-N
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Cite this record
CBID:323594 http://www.chembase.cn/molecule-323594.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
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IUPAC Traditional name
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3,5-dimethyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
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Synonyms
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3,5-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-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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7.9853463
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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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LogD (pH = 5.5)
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2.9977262
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LogD (pH = 7.4)
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2.908681
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Log P
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3.0059156
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Molar Refractivity
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113.5888 cm3
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Polarizability
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39.65596 Å3
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Polar Surface Area
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96.7 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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2
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Log P
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2.25
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LOG S
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-3.76
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Polar Surface Area
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96.7 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