3-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase ID: 757852
• Molecular Formular: C10H8F3N5S
• Molecular Mass: 287.2642296
• Monoisotopic Mass: 287.04525094
• SMILES: c12c(nn(c1sc(c1nc(n[nH]1)C)c2)C)C(F)(F)F
• Canonical SMILES: Cc1n[nH]c(n1)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C10H8F3N5S/c1-4-14-8(16-15-4)6-3-5-7(10(11,12)13)17-18(2)9(5)19-6/h3H,1-2H3,(H,14,15,16)
• InChIKey: OBUTYFHALZKLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole
• Synonyms: 1-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.638149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7570693
• LogD (pH = 7.4): 2.733704
• Log P: 2.7573984
• Molar Refractivity: 85.2927 cm^3
• Polarizability: 23.661198 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.85
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 1