2-(2,5-dimethoxyphenyl)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 442312
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)Cc1c(ccc(c1)OC)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NC(c1nnc(n1C)SCc1ccccc1C)C)OC
• InChI: InChI=1S/C23H28N4O3S/c1-15-8-6-7-9-17(15)14-31-23-26-25-22(27(23)3)16(2)24-21(28)13-18-12-19(29-4)10-11-20(18)30-5/h6-12,16H,13-14H2,1-5H3,(H,24,28)
• InChIKey: TXTSLKWLGIANFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-(1-{4-methyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.735635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6701014
• LogD (pH = 7.4): 3.6701248
• Log P: 3.670127
• 摩尔折射率: 125.4473 cm^3
• 极化性: 47.497047 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -6.32
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7