(1S)-1-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 496298
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1(c(nc(n1)CCc1ccccc1)[C@@H](O)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1[C@@H](O)C)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-14-7-6-10-17(13-14)22-19(15(2)23)20-18(21-22)12-11-16-8-4-3-5-9-16/h3-10,13,15,23H,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: YNKJZVILVRAEMG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: (1S)-1-[2-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethanol
• 别名: (1S)-1-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.66962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4929395
• LogD (pH = 7.4): 4.492945
• Log P: 4.4929457
• 摩尔折射率: 93.2191 cm^3
• 极化性: 35.728306 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.89
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5