N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase ID: 773525
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: n1c(n[nH]c1)SCC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(CSc1n[nH]cn1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C16H16N6O2S/c1-11-4-5-13(8-18-11)24-15-12(3-2-6-17-15)7-19-14(23)9-25-16-20-10-21-22-16/h2-6,8,10H,7,9H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: GETQJCMMLHJDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC Traditional name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• Synonyms: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.061952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8594311
• LogD (pH = 7.4): 0.98532325
• Log P: 0.99653935
• Molar Refractivity: 96.0201 cm^3
• Polarizability: 35.997173 Å^3
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -2.34
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 7