4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4H-1,2,4-triazole

• ChemBase ID: 700535
• Molecular Formular: C11H14F3N5
• Molecular Mass: 273.2575696
• Monoisotopic Mass: 273.12013013
• SMILES: c1(n(nc(c1)C)CC(Cn1cnnc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)Cn1cnnc1
• InChI: InChI=1S/C11H14F3N5/c1-8(4-18-6-15-16-7-18)5-19-10(11(12,13)14)3-9(2)17-19/h3,6-8H,4-5H2,1-2H3
• InChIKey: OCESELXVXZVZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl}-1,2,4-triazole
• Synonyms: 4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8154553
• LogD (pH = 7.4): 0.8160763
• Log P: 0.8160842
• Molar Refractivity: 76.8426 cm^3
• Polarizability: 22.914154 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.07
• LOG S: -2.11
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4