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

• ChemBase ID: 382620
• Molecular Formular: C12H10F3N5S
• Molecular Mass: 313.3015096
• Monoisotopic Mass: 313.06090101
• SMILES: c12c(nn(c1sc(c1nc(n[nH]1)C1CC1)c2)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c2c1sc(c2)c1[nH]nc(n1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N5S/c1-20-11-6(8(19-20)12(13,14)15)4-7(21-11)10-16-9(17-18-10)5-2-3-5/h4-5H,2-3H2,1H3,(H,16,17,18)
• InChIKey: RMHYLJQFQAMONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.478786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4721377
• LogD (pH = 7.4): 3.4388204
• Log P: 3.4725957
• Molar Refractivity: 92.6919 cm^3
• Polarizability: 26.574553 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.24
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2