2-[5-(1-methylpiperidin-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase ID: 752907
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1(c(nc(n1)CCSC)C1CN(CCC1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCCN(C1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H24N4O2S/c1-21-10-5-6-13(12-21)17-19-16(9-11-25-2)20-22(17)15-8-4-3-7-14(15)18(23)24/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,23,24)
• InChIKey: VHAYQASBUBLACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-methylpiperidin-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC Traditional name: 2-[5-(1-methylpiperidin-3-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
• Synonyms: 2-{5-(1-methylpiperidin-3-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.315393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22771563
• LogD (pH = 7.4): 0.19295454
• Log P: 0.22818671
• Molar Refractivity: 102.5686 cm^3
• Polarizability: 39.125942 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.4
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6