5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 489195
• Molecular Formular: C11H14F3N5
• Molecular Mass: 273.2575696
• Monoisotopic Mass: 273.12013013
• SMILES: n1(c(nc(n1)C)Cc1c([nH]nc1C)C)CC(F)(F)F
• Canonical SMILES: Cc1nc(n(n1)CC(F)(F)F)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H14F3N5/c1-6-9(7(2)17-16-6)4-10-15-8(3)18-19(10)5-11(12,13)14/h4-5H2,1-3H3,(H,16,17)
• InChIKey: ZOPZXABTVFWDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.469885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8074023
• LogD (pH = 7.4): 1.810836
• Log P: 1.8108798
• Molar Refractivity: 76.8012 cm^3
• Polarizability: 22.775888 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.68
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4