4-{[4-(5-butylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

• ChemBase ID: 781953
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c1(nnn(c1)Cc1ccncc1)c1sc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(s1)c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C16H18N4S/c1-2-3-4-14-5-6-16(21-14)15-12-20(19-18-15)11-13-7-9-17-10-8-13/h5-10,12H,2-4,11H2,1H3
• InChIKey: KEHIESWYZOOQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(5-butylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[4-(5-butylthiophen-2-yl)-1,2,3-triazol-1-yl]methyl}pyridine
• Synonyms: 4-{[4-(5-butyl-2-thienyl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1550717
• LogD (pH = 7.4): 4.314228
• Log P: 4.316821
• Molar Refractivity: 96.2105 cm^3
• Polarizability: 33.624577 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.1
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6