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

• ChemBase编号: 865103
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SC)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1nnc(n1Cc1ccccc1)SC)OC
• InChI: InChI=1S/C21H24N4O3S/c1-27-17-9-10-18(28-2)16(11-17)12-20(26)22-13-19-23-24-21(29-3)25(19)14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,22,26)
• InChIKey: UPZDEIFDYVMYMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.019435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6916912
• LogD (pH = 7.4): 2.6917179
• Log P: 2.6917193
• 摩尔折射率: 115.863 cm^3
• 极化性: 43.89475 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: 1.0
• LOG S: -4.17
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6