(2S)-2-[4-(5-ethylfuran-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

• ChemBase ID: 555226
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1(nnc(c1)c1oc(cc1)CC)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C14H20N4O2/c1-4-10-5-6-13(20-10)11-8-18(17-16-11)12(14(15)19)7-9(2)3/h5-6,8-9,12H,4,7H2,1-3H3,(H2,15,19)/t12-/m0/s1
• InChIKey: CAFRUDKYXLPJTO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(5-ethylfuran-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-[4-(5-ethylfuran-2-yl)-1,2,3-triazol-1-yl]-4-methylpentanamide
• Synonyms: (2S)-2-[4-(5-ethyl-2-furyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.329551
• LogD (pH = 7.4): 2.3295512
• Log P: 2.3295512
• Molar Refractivity: 86.2215 cm^3
• Polarizability: 29.95394 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.03
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 6