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

• ChemBase编号: 493141
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)C)CC1C=CS(=O)(=O)C1
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1CC1C=CS(=O)(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c1-17-7-10-20(11-8-17)25-22(15-19-13-14-28(26,27)16-19)23-21(24-25)12-9-18-5-3-2-4-6-18/h2-8,10-11,13-14,19H,9,12,15-16H2,1H3
• InChIKey: IIDCLKSDOZXHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440471
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0452366
• LogD (pH = 7.4): 4.045264
• Log P: 4.0452642
• 摩尔折射率: 113.0458 cm^3
• 极化性: 43.81778 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.38
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6