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N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
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ChemBase ID:
450114
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Molecular Formular:
C13H13N5O
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Molecular Mass:
255.27522
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Monoisotopic Mass:
255.11201006
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SMILES and InChIs
SMILES:
c1([nH]nnc1)C(=O)NCCc1c[nH]c2c1cccc2
Canonical SMILES:
O=C(c1cnn[nH]1)NCCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C13H13N5O/c19-13(12-8-16-18-17-12)14-6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7-8,15H,5-6H2,(H,14,19)(H,16,17,18)
InChIKey:
LXUYJQSFJFOSQJ-UHFFFAOYSA-N
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Cite this record
CBID:450114 http://www.chembase.cn/molecule-450114.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
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IUPAC Traditional name
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N-[2-(1H-indol-3-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
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Synonyms
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N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-5-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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6.162068
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.91951954
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LogD (pH = 7.4)
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-0.10641938
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Log P
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1.0027678
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Molar Refractivity
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72.4091 cm3
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Polarizability
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27.57531 Å3
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Polar Surface Area
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86.46 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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3
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Log P
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0.81
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LOG S
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-1.75
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Polar Surface Area
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86.46 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