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

• ChemBase编号: 324871
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(o1)c1[nH]nc(n1)CCc1ccccc1)(O)C
• InChI: InChI=1S/C19H19N3O2/c1-19(2,23)13-12-15-9-10-16(24-15)18-20-17(21-22-18)11-8-14-6-4-3-5-7-14/h3-7,9-10,23H,8,11H2,1-2H3,(H,20,21,22)
• InChIKey: HWWLKGHVUIOQOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.177101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5534537
• LogD (pH = 7.4): 3.4892852
• Log P: 3.5543468
• 摩尔折射率: 101.7416 cm^3
• 极化性: 35.244892 Å^3
• 极化表面积: 74.94 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.05
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6