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

• ChemBase编号: 524570
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nc(n(n1)Cc1ccc(cc1)OC)CCO)C(c1ccccc1)O
• Canonical SMILES: OCCc1nc(nn1Cc1ccc(cc1)OC)C(c1ccccc1)O
• InChI: InChI=1S/C19H21N3O3/c1-25-16-9-7-14(8-10-16)13-22-17(11-12-23)20-19(21-22)18(24)15-5-3-2-4-6-15/h2-10,18,23-24H,11-13H2,1H3
• InChIKey: SBWSNOVHMGRMJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.395001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.409318
• LogD (pH = 7.4): 2.4093463
• Log P: 2.4093513
• 摩尔折射率: 106.7381 cm^3
• 极化性: 36.39619 Å^3
• 极化表面积: 80.4 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: 1.87
• LOG S: -3.27
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 7