3-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 758415
• Molecular Formular: C17H23N5S
• Molecular Mass: 329.46302
• Monoisotopic Mass: 329.16741676
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2cnccc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5S/c1-3-10-23-17-20-19-16(21(17)2)15-7-5-9-22(13-15)12-14-6-4-8-18-11-14/h3-4,6,8,11,15H,1,5,7,9-10,12-13H2,2H3
• InChIKey: ARIMOCDJKUXCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16733687
• LogD (pH = 7.4): 1.6004225
• Log P: 2.330338
• Molar Refractivity: 98.0385 cm^3
• Polarizability: 36.839325 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -3.68
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6