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

• ChemBase ID: 313541
• Molecular Formular: C10H12F3N5
• Molecular Mass: 259.2309896
• Monoisotopic Mass: 259.10448007
• SMILES: n1(nc(nc1CCc1c[nH]nc1)C)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)CCc1c[nH]nc1)CC(F)(F)F
• InChI: InChI=1S/C10H12F3N5/c1-7-16-9(3-2-8-4-14-15-5-8)18(17-7)6-10(11,12)13/h4-5H,2-3,6H2,1H3,(H,14,15)
• InChIKey: BWVPHXCOOZSMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8731177
• LogD (pH = 7.4): 1.8738568
• Log P: 1.8738663
• Molar Refractivity: 71.661 cm^3
• Polarizability: 21.055458 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.15
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5