2-methyl-4-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}but-3-yn-2-ol

• ChemBase编号: 362132
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CC(C#Cc1cccc(c1)c1[nH]nc(n1)CCc1ccccc1)(O)C
• InChI: InChI=1S/C21H21N3O/c1-21(2,25)14-13-17-9-6-10-18(15-17)20-22-19(23-24-20)12-11-16-7-4-3-5-8-16/h3-10,15,25H,11-12H2,1-2H3,(H,22,23,24)
• InChIKey: BKGFESJFMIBAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 8.673625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6227546
• LogD (pH = 7.4): 4.601238
• Log P: 4.623123
• 摩尔折射率: 109.4732 cm^3
• 极化性: 38.385983 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6