5-[4-methoxy-3-(methoxymethyl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 783856
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-23-13-16-12-15(9-10-17(16)24-2)19-20-18(21-22-19)11-8-14-6-4-3-5-7-14/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,20,21,22)
• InChIKey: PMALLKUFTYKKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-methoxy-3-(methoxymethyl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[4-methoxy-3-(methoxymethyl)phenyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[4-methoxy-3-(methoxymethyl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.859329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.042945
• LogD (pH = 7.4): 4.0288286
• Log P: 4.043232
• 摩尔折射率: 105.9987 cm^3
• 极化性: 36.53077 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.84
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7