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

• ChemBase编号: 645107
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(nc(n(n1)C)CCc1c(OC)cccc1)C(c1ccccc1)O
• Canonical SMILES: COc1ccccc1CCc1nc(nn1C)C(c1ccccc1)O
• InChI: InChI=1S/C19H21N3O2/c1-22-17(13-12-14-8-6-7-11-16(14)24-2)20-19(21-22)18(23)15-9-4-3-5-10-15/h3-11,18,23H,12-13H2,1-2H3
• InChIKey: ZIKWTBFEMGZAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.521471
• LogD (pH = 7.4): 3.5215304
• Log P: 3.5215354
• 摩尔折射率: 105.0468 cm^3
• 极化性: 35.699062 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.04
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6