(2S)-2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentan-1-ol

• ChemBase ID: 316473
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1n(cc(n1)c1cnc(cc1)OC)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1nnc(c1)c1ccc(nc1)OC)CC(C)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)6-12(9-19)18-8-13(16-17-18)11-4-5-14(20-3)15-7-11/h4-5,7-8,10,12,19H,6,9H2,1-3H3/t12-/m0/s1
• InChIKey: BUMALUZXLTVEHM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]-4-methylpentan-1-ol
• Synonyms: (2S)-2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2529092
• LogD (pH = 7.4): 2.2530015
• Log P: 2.2530026
• Molar Refractivity: 87.0871 cm^3
• Polarizability: 30.42438 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -2.68
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6