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

• ChemBase编号: 315796
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1ccc(o1)C#CC(O)(C)C)c1ccccn1)C
• InChI: InChI=1S/C20H22N4O2/c1-14(2)13-17-22-19(24(23-17)18-7-5-6-12-21-18)16-9-8-15(26-16)10-11-20(3,4)25/h5-9,12,14,25H,13H2,1-4H3
• InChIKey: MPMWGQBQFRAKNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7848606
• LogD (pH = 7.4): 3.7849002
• Log P: 3.784901
• 摩尔折射率: 109.0261 cm^3
• 极化性: 38.11488 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.35
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6