(1S)-1-[3-methyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethan-1-ol

• ChemBase ID: 700259
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1(c(nc(n1)C)[C@H](Cc1ccccc1)O)c1ncccc1C
• Canonical SMILES: Cc1nc(n(n1)c1ncccc1C)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C17H18N4O/c1-12-7-6-10-18-16(12)21-17(19-13(2)20-21)15(22)11-14-8-4-3-5-9-14/h3-10,15,22H,11H2,1-2H3/t15-/m0/s1
• InChIKey: WJNBCOAOLFRELA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3-methyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: (1S)-1-[5-methyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-2-phenylethanol
• Synonyms: (1S)-1-[3-methyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.309463
• LogD (pH = 7.4): 3.3095517
• Log P: 3.3095534
• Molar Refractivity: 86.6718 cm^3
• Polarizability: 32.295967 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -2.98
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4