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

• ChemBase编号: 772387
• 分子式: C28H29FN4O3S
• 平均质量: 520.6182632
• 单一同位素质量: 520.19444003
• SMILES: n1(c(nnc1CCNC(=O)Cc1c(ccc(c1)OC)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C)OC
• InChI: InChI=1S/C28H29FN4O3S/c1-19-6-4-5-7-20(19)18-37-28-32-31-26(33(28)23-10-8-22(29)9-11-23)14-15-30-27(34)17-21-16-24(35-2)12-13-25(21)36-3/h4-13,16H,14-15,17-18H2,1-3H3,(H,30,34)
• InChIKey: DKNJZHIJFXHBBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1390095
• LogD (pH = 7.4): 5.139035
• Log P: 5.1390357
• 摩尔折射率: 155.9661 cm^3
• 极化性: 55.657124 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -7.85
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9