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

• ChemBase ID: 353415
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: n1(c(nc(n1)c1nc(sc1)C)C1(OCCC1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)C1(C)CCCO1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N4O3S/c1-11-19-13(10-26-11)15-20-17(18(2)8-5-9-25-18)22(21-15)14-7-4-3-6-12(14)16(23)24/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,23,24)
• InChIKey: USSAAUFCJBIGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.29
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.8

JChem

• Molar Refractivity: 108.4319 cm^3
• Polarizability: 37.883545 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3472066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0828614
• LogD (pH = 7.4): -0.23500963
• Log P: 3.101056