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

• ChemBase编号: 611354
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(nc(n[nH]1)CC(C)C)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C15H19N3O2/c1-10(2)9-13-16-14(18-17-13)12-6-5-11(20-12)7-8-15(3,4)19/h5-6,10,19H,9H2,1-4H3,(H,16,17,18)
• InChIKey: KVJKKBFOAFUTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.137187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7041519
• LogD (pH = 7.4): 2.6343203
• Log P: 2.70513
• 摩尔折射率: 86.1952 cm^3
• 极化性: 29.414722 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 2.45
• LOG S: -3.29
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5