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

• ChemBase编号: 530274
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c([nH]nc1CC(C)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C17H21N3O/c1-12(2)10-15-18-16(20-19-15)14-7-5-6-13(11-14)8-9-17(3,4)21/h5-7,11-12,21H,10H2,1-4H3,(H,18,19,20)
• InChIKey: NKGFAJWWGWTULS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.494044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7733934
• LogD (pH = 7.4): 3.7412512
• Log P: 3.7739065
• 摩尔折射率: 93.9268 cm^3
• 极化性: 32.53379 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.06
• LOG S: -3.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5