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

• ChemBase编号: 345286
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1(c(ncc1)c1ccc(C#CC(O)(C)C)cc1)c1cc(n2ncnc2)ccc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)c1nccn1c1cccc(c1)n1cncn1)(O)C
• InChI: InChI=1S/C22H19N5O/c1-22(2,28)11-10-17-6-8-18(9-7-17)21-24-12-13-26(21)19-4-3-5-20(14-19)27-16-23-15-25-27/h3-9,12-16,28H,1-2H3
• InChIKey: LILXWHRWLYUJBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.122641
• LogD (pH = 7.4): 3.552794
• Log P: 3.5641253
• 摩尔折射率: 128.1486 cm^3
• 极化性: 42.625454 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.59
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5