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

• ChemBase编号: 370986
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SCCc1ccccc1)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C24H30N4O3S/c1-17(2)16-28-22(26-27-24(28)32-13-12-18-8-6-5-7-9-18)15-25-23(29)19-10-11-20(30-3)21(14-19)31-4/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,25,29)
• InChIKey: ZRKTUBGLVIFWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.532632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1407113
• LogD (pH = 7.4): 4.14074
• Log P: 4.1407404
• 摩尔折射率: 130.36 cm^3
• 极化性: 49.126606 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: 3.42
• LOG S: -6.43
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8