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2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
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ChemBase ID:
470044
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Molecular Formular:
C17H19N5O
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Molecular Mass:
309.36566
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Monoisotopic Mass:
309.15896025
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SMILES and InChIs
SMILES:
n1(c2nc(C(=O)N3[C@@H](C=CC[C@H]3CC=C)C)ccc2)cnnc1
Canonical SMILES:
C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cccc(n1)n1cnnc1)C
InChI:
InChI=1S/C17H19N5O/c1-3-6-14-8-4-7-13(2)22(14)17(23)15-9-5-10-16(20-15)21-11-18-19-12-21/h3-5,7,9-14H,1,6,8H2,2H3/t13-,14-/m1/s1
InChIKey:
VFXXKJYJEHCSAM-ZIAGYGMSSA-N
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Cite this record
CBID:470044 http://www.chembase.cn/molecule-470044.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
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IUPAC Traditional name
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2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-6-(1,2,4-triazol-4-yl)pyridine
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Synonyms
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2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine
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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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0
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LogD (pH = 5.5)
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1.9770899
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LogD (pH = 7.4)
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1.9771903
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Log P
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1.9771916
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Molar Refractivity
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101.9903 cm3
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Polarizability
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33.17068 Å3
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Polar Surface Area
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63.91 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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4
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H Donor
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0
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Log P
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1.1
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LOG S
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-2.4
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Polar Surface Area
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63.91 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