3-[5-(2-methyl-1,3-thiazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase ID: 739862
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(nc(nn1c1cc(C(=O)O)ccc1)C1CCOCC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(nn1c1cccc(c1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C18H18N4O3S/c1-11-19-15(10-26-11)17-20-16(12-5-7-25-8-6-12)21-22(17)14-4-2-3-13(9-14)18(23)24/h2-4,9-10,12H,5-8H2,1H3,(H,23,24)
• InChIKey: YOEULIIRIJYCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-methyl-1,3-thiazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(2-methyl-1,3-thiazol-4-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid
• Synonyms: 3-[5-(2-methyl-1,3-thiazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9317064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3658692
• LogD (pH = 7.4): -0.2819021
• Log P: 2.9437215
• Molar Refractivity: 108.6038 cm^3
• Polarizability: 37.791264 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.74
• LOG S: -4.24
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4