2-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 658148
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(=O)O)c1noc(c1)C(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1noc(c1)C(C)C)Cc1cccs1
• InChI: InChI=1S/C15H16N4O3S/c1-9(2)12-7-11(18-22-12)15-16-13(6-10-4-3-5-23-10)17-19(15)8-14(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,20,21)
• InChIKey: AMORYBNNJKWDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: [5-(5-isopropyl-1,2-oxazol-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(5-isopropylisoxazol-3-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0181475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8687025
• LogD (pH = 7.4): 0.18822148
• Log P: 3.3613656
• Molar Refractivity: 106.7732 cm^3
• Polarizability: 32.267067 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -3.05
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6