2-[3-(propan-2-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 822932
• Molecular Formular: C11H15F4N3O3
• Molecular Mass: 313.2487128
• Monoisotopic Mass: 313.10495424
• SMILES: n1c(nn(c1COCC(C(F)F)(F)F)CC(=O)O)C(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1COCC(C(F)F)(F)F)C(C)C
• InChI: InChI=1S/C11H15F4N3O3/c1-6(2)9-16-7(18(17-9)3-8(19)20)4-21-5-11(14,15)10(12)13/h6,10H,3-5H2,1-2H3,(H,19,20)
• InChIKey: ODPWAQMEBMFFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7582715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1975197
• LogD (pH = 7.4): -1.3731154
• Log P: 1.9421101
• Molar Refractivity: 74.1684 cm^3
• Polarizability: 23.547634 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -2.49
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 8