N-(2-{3-[hydroxy(phenyl)methyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl}ethyl)acetamide

• ChemBase编号: 789006
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nn(c(n1)CCNC(=O)C)c1ccc(cc1)OC)C(c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCNC(=O)C)C(c1ccccc1)O
• InChI: InChI=1S/C20H22N4O3/c1-14(25)21-13-12-18-22-20(19(26)15-6-4-3-5-7-15)23-24(18)16-8-10-17(27-2)11-9-16/h3-11,19,26H,12-13H2,1-2H3,(H,21,25)
• InChIKey: KPZYJIXZYNHAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[hydroxy(phenyl)methyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{5-[hydroxy(phenyl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)acetamide
• 别名: N-{2-[3-[hydroxy(phenyl)methyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.370093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1053858
• LogD (pH = 7.4): 2.105384
• Log P: 2.1053889
• 摩尔折射率: 102.6851 cm^3
• 极化性: 39.65593 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.54
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7