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

• ChemBase编号: 700259
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1S)-1-[3-methyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethan-1-ol
• IUPAC传统名: (1S)-1-[5-methyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-2-phenylethanol
• 别名: (1S)-1-[3-methyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.258748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.309463
• LogD (pH = 7.4): 3.3095517
• Log P: 3.3095534
• 摩尔折射率: 86.6718 cm^3
• 极化性: 32.295967 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.98
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4