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

• ChemBase ID: 391799
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: n1(nnc(c1)c1ncc[nH]1)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](n1nnc(c1)c1ncc[nH]1)C(=O)N)C
• InChI: InChI=1S/C11H16N6O/c1-7(2)5-9(10(12)18)17-6-8(15-16-17)11-13-3-4-14-11/h3-4,6-7,9H,5H2,1-2H3,(H2,12,18)(H,13,14)/t9-/m0/s1
• InChIKey: UXXHVMMQDXUGME-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.961854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71589696
• LogD (pH = 7.4): 0.80489063
• Log P: 0.8062957
• Molar Refractivity: 87.0771 cm^3
• Polarizability: 25.637758 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.08
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5