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

• ChemBase ID: 838714
• Molecular Formular: C14H15F2N3O2
• Molecular Mass: 295.2846064
• Monoisotopic Mass: 295.11323318
• SMILES: n1(nc(nc1CCc1cc(c(cc1)F)F)CC)CC(=O)O
• Canonical SMILES: CCc1nc(n(n1)CC(=O)O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2N3O2/c1-2-12-17-13(19(18-12)8-14(20)21)6-4-9-3-5-10(15)11(16)7-9/h3,5,7H,2,4,6,8H2,1H3,(H,20,21)
• InChIKey: LIEVCCIGLVIMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5535905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0602742
• LogD (pH = 7.4): -0.33995306
• Log P: 2.8055456
• Molar Refractivity: 83.6678 cm^3
• Polarizability: 26.690475 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.68
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6