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

• ChemBase编号: 790940
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(o1)C#CC(O)(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C18H18N4O2/c1-12-11-14(8-10-19-12)22-17(20-13(2)21-22)16-6-5-15(24-16)7-9-18(3,4)23/h5-6,8,10-11,23H,1-4H3
• InChIKey: HSOKXJGGSYGWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5041455
• LogD (pH = 7.4): 1.3645775
• Log P: 1.9821137
• 摩尔折射率: 99.5276 cm^3
• 极化性: 35.019783 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.33
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4