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

• ChemBase编号: 485825
• 分子式: C24H29FN4O3S
• 平均质量: 472.5754632
• 单一同位素质量: 472.19444003
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F)OC
• InChI: InChI=1S/C24H29FN4O3S/c1-16(2)14-29-22(27-28-24(29)33-15-17-7-5-6-8-20(17)25)13-26-23(30)12-18-11-19(31-3)9-10-21(18)32-4/h5-11,16H,12-15H2,1-4H3,(H,26,30)
• InChIKey: RIXVDOGLDXMIQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.528645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9749188
• LogD (pH = 7.4): 3.9749432
• Log P: 3.9749465
• 摩尔折射率: 129.8728 cm^3
• 极化性: 49.093826 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.27
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8