3-(5-methylfuran-2-yl)-5-(pyrrolidin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 648587
• Molecular Formular: C13H15F3N4O
• Molecular Mass: 300.2796096
• Monoisotopic Mass: 300.11979578
• SMILES: n1c(nn(c1C1CNCC1)CC(F)(F)F)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C1CNCC1)CC(F)(F)F
• InChI: InChI=1S/C13H15F3N4O/c1-8-2-3-10(21-8)11-18-12(9-4-5-17-6-9)20(19-11)7-13(14,15)16/h2-3,9,17H,4-7H2,1H3
• InChIKey: MDIPQZBFZHSQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-5-(pyrrolidin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-5-(pyrrolidin-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 3-(5-methyl-2-furyl)-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2210591
• LogD (pH = 7.4): -0.7686797
• Log P: 2.1377604
• Molar Refractivity: 92.6546 cm^3
• Polarizability: 26.225796 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.26
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 4