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

• ChemBase编号: 514646
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1(c(nc(n1)C)c1cc(C#CC(O)(C)C)ccc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1cccc(c1)C#CC(O)(C)C)c1ccccn1
• InChI: InChI=1S/C19H18N4O/c1-14-21-18(23(22-14)17-9-4-5-12-20-17)16-8-6-7-15(13-16)10-11-19(2,3)24/h4-9,12-13,24H,1-3H3
• InChIKey: COYPKHOFCGCMQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4764624
• LogD (pH = 7.4): 3.4765363
• Log P: 3.4765375
• 摩尔折射率: 102.9812 cm^3
• 极化性: 35.710457 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: 2.19
• LOG S: -3.4
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4