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

• ChemBase编号: 620470
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c(nc(n1)C)c1cc(C#CC(O)(C)C)ccc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1cccc(c1)C#CC(O)(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C20H20N4O/c1-14-12-18(9-11-21-14)24-19(22-15(2)23-24)17-7-5-6-16(13-17)8-10-20(3,4)25/h5-7,9,11-13,25H,1-4H3
• InChIKey: DHKJBDWCVZMAQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5636958
• LogD (pH = 7.4): 2.3636823
• Log P: 3.0508902
• 摩尔折射率: 107.2592 cm^3
• 极化性: 38.15512 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: 2.69
• LOG S: -3.92
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4