3-(oxan-4-yl)-5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 759874
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c(c2sc(cc2)C2NCCC2)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H20N4OS/c1-2-11(16-7-1)12-3-4-13(21-12)15-17-14(18-19-15)10-5-8-20-9-6-10/h3-4,10-11,16H,1-2,5-9H2,(H,17,18,19)
• InChIKey: XFKLYKHKRZXVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)-5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(oxan-4-yl)-5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1H-1,2,4-triazole
• Synonyms: 5-(5-pyrrolidin-2-yl-2-thienyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.40044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0503474
• LogD (pH = 7.4): -0.18313202
• Log P: 0.7111376
• Molar Refractivity: 94.5294 cm^3
• Polarizability: 32.452873 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -1.3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3