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

• ChemBase编号: 354814
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SCCc1ccccc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1)OC
• InChI: InChI=1S/C25H32N4O3S/c1-18(2)17-29-23(27-28-25(29)33-13-12-19-8-6-5-7-9-19)16-26-24(30)15-20-14-21(31-3)10-11-22(20)32-4/h5-11,14,18H,12-13,15-17H2,1-4H3,(H,26,30)
• InChIKey: WDDYZGPJCHLTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.123423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.120877
• LogD (pH = 7.4): 4.1209044
• Log P: 4.120906
• 摩尔折射率: 134.4114 cm^3
• 极化性: 51.17947 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.5
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9