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

• ChemBase编号: 446877
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(nc(n1)CCc1ccccc1)CNC(=O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CNC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-15(25)21-14-20-22-19(13-12-16-8-4-3-5-9-16)23-24(20)17-10-6-7-11-18(17)26-2/h3-11H,12-14H2,1-2H3,(H,21,25)
• InChIKey: ZSOSKMKAWVATCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.544738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0428488
• LogD (pH = 7.4): 3.0428607
• Log P: 3.0428612
• 摩尔折射率: 101.2485 cm^3
• 极化性: 38.895832 Å^3
• 极化表面积: 69.04 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: 2.81
• LOG S: -4.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7