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

• ChemBase编号: 603256
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: n1(c(nnc1CCNC(=O)Cc1c(ccc(c1)OC)OC)SCC(C)C)C
• Canonical SMILES: COc1ccc(cc1CC(=O)NCCc1nnc(n1C)SCC(C)C)OC
• InChI: InChI=1S/C19H28N4O3S/c1-13(2)12-27-19-22-21-17(23(19)3)8-9-20-18(24)11-14-10-15(25-4)6-7-16(14)26-5/h6-7,10,13H,8-9,11-12H2,1-5H3,(H,20,24)
• InChIKey: SCQTWPLLMFBKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2245655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3447268
• LogD (pH = 7.4): 2.3447833
• Log P: 2.344784
• 摩尔折射率: 109.7432 cm^3
• 极化性: 41.678303 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.25
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7