2-{5-[(1,1-dioxo-1λ6-thian-4-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 666615
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: n1c(nn(c1CC1CCS(=O)(=O)CC1)CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1CCS(=O)(=O)CC1)c1ccncc1
• InChI: InChI=1S/C15H18N4O4S/c20-14(21)10-19-13(9-11-3-7-24(22,23)8-4-11)17-15(18-19)12-1-5-16-6-2-12/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)
• InChIKey: GMMNNENBVFWQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6700983
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0262
• LogD (pH = 7.4): -3.4072115
• Log P: -0.4182645
• Molar Refractivity: 108.5953 cm^3
• Polarizability: 34.332077 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.36
• LOG S: -2.36
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 5