2-methoxy-N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 469364
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C23H28N4O2S/c1-17(2)16-27-21(15-24-22(28)19-11-7-8-12-20(19)29-3)25-26-23(27)30-14-13-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,24,28)
• InChIKey: AWERZQGDXRJACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 2-methoxy-N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.974442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2983828
• LogD (pH = 7.4): 4.298411
• Log P: 4.2984114
• 摩尔折射率: 123.8968 cm^3
• 极化性: 46.605904 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8