(2S)-2-[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentan-1-ol

• ChemBase ID: 513159
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: n1n(cc(n1)c1ncc(cc1)CC)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1nnc(c1)c1ccc(cn1)CC)CC(C)C
• InChI: InChI=1S/C15H22N4O/c1-4-12-5-6-14(16-8-12)15-9-19(18-17-15)13(10-20)7-11(2)3/h5-6,8-9,11,13,20H,4,7,10H2,1-3H3/t13-/m0/s1
• InChIKey: RIOUHSKGZRHSMF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-[4-(5-ethylpyridin-2-yl)-1,2,3-triazol-1-yl]-4-methylpentan-1-ol
• Synonyms: (2S)-2-[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1600409
• LogD (pH = 7.4): 3.1600566
• Log P: 3.1600568
• Molar Refractivity: 89.5806 cm^3
• Polarizability: 31.521158 Å^3
• Polar Surface Area: 63.83 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: 2.15
• LOG S: -3.04
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6