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

• ChemBase ID: 432373
• Molecular Formular: C14H13F2N5
• Molecular Mass: 289.2833264
• Monoisotopic Mass: 289.11390188
• SMILES: n1(c(nc(n1)C)CCc1c[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1nn(c(n1)CCc1c[nH]nc1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H13F2N5/c1-9-19-14(5-2-10-7-17-18-8-10)21(20-9)11-3-4-12(15)13(16)6-11/h3-4,6-8H,2,5H2,1H3,(H,17,18)
• InChIKey: CINQQYCBMKUXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.522437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.871711
• LogD (pH = 7.4): 2.8721673
• Log P: 2.872173
• Molar Refractivity: 76.102 cm^3
• Polarizability: 27.606083 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: 2.14
• LOG S: -3.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4