3-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 596154
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S1(=O)(=O)C=CC(Cc2nc(nn2CCCC)CCc2ccccc2)C1
• Canonical SMILES: CCCCn1nc(nc1CC1C=CS(=O)(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-2-3-12-22-19(14-17-11-13-25(23,24)15-17)20-18(21-22)10-9-16-7-5-4-6-8-16/h4-8,11,13,17H,2-3,9-10,12,14-15H2,1H3
• InChIKey: RGHAYWMDUJLMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-butyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.568045
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1570458
• LogD (pH = 7.4): 3.1571126
• Log P: 3.1571136
• 摩尔折射率: 112.4199 cm^3
• 极化性: 39.071278 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 8