3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase ID: 684536
• Molecular Formular: C15H24N8OS
• Molecular Mass: 364.46906
• Monoisotopic Mass: 364.17937843
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CCc2nc([nH]n2)N)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H24N8OS/c1-22-12(19-21-15(22)25-2)9-10-5-7-23(8-6-10)13(24)4-3-11-17-14(16)20-18-11/h10H,3-9H2,1-2H3,(H3,16,17,18,20)
• InChIKey: TXQHFSYRSJEDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one
• Synonyms: 3-[3-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-oxopropyl]-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454675
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.45967495
• LogD (pH = 7.4): 0.4560711
• Log P: 0.49211314
• Molar Refractivity: 101.3384 cm^3
• Polarizability: 36.64073 Å^3
• Polar Surface Area: 118.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.62
• LOG S: -1.78
• Polar Surface Area: 118.61 Å^2
• Rotatable Bonds: 6