2-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 500007
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: n1(nc(nc1CCc1c(onc1C)C)CCSC)CC(=O)O
• Canonical SMILES: CSCCc1nc(n(n1)CC(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C14H20N4O3S/c1-9-11(10(2)21-17-9)4-5-13-15-12(6-7-22-3)16-18(13)8-14(19)20/h4-8H2,1-3H3,(H,19,20)
• InChIKey: DNGJRMOWZCPBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.050617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45124742
• LogD (pH = 7.4): -1.230548
• Log P: 1.7484772
• Molar Refractivity: 96.8725 cm^3
• Polarizability: 31.687843 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.13
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 8