(5-{3-[(4-methoxyphenyl)methyl]-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 569042
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)c1oc(cc1)CO)c1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)Cc1nc(n(n1)c1cccc(n1)C)c1ccc(o1)CO
• InChI: InChI=1S/C21H20N4O3/c1-14-4-3-5-20(22-14)25-21(18-11-10-17(13-26)28-18)23-19(24-25)12-15-6-8-16(27-2)9-7-15/h3-11,26H,12-13H2,1-2H3
• InChIKey: BFQJQYBOAYWHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{3-[(4-methoxyphenyl)methyl]-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{5-[(4-methoxyphenyl)methyl]-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl}furan-2-yl)methanol
• 别名: {5-[3-(4-methoxybenzyl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.679586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2616239
• LogD (pH = 7.4): 3.261833
• Log P: 3.2618358
• 摩尔折射率: 116.3373 cm^3
• 极化性: 40.199306 Å^3
• 极化表面积: 86.2 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.9
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6