N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide

• ChemBase编号: 669409
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)c1ccccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N4O2S/c1-31-21-15-13-20(14-16-21)29-22(27-28-25(29)32-2)17-26-24(30)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,23H,17H2,1-2H3,(H,26,30)
• InChIKey: YOQNRZWRNUBCJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.016355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4596505
• LogD (pH = 7.4): 4.459665
• Log P: 4.4596663
• 摩尔折射率: 139.5536 cm^3
• 极化性: 49.886417 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.77
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6