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

• ChemBase编号: 314681
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(c(nc(n1)CCc1ccccc1)CC1CS(=O)(=O)CC1)c1ncccc1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-27(26)13-11-17(15-27)14-20-22-18(10-9-16-6-2-1-3-7-16)23-24(20)19-8-4-5-12-21-19/h1-8,12,17H,9-11,13-15H2
• InChIKey: AKAWKODVGRSHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 2-[5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.816987
• LogD (pH = 7.4): 2.8170354
• Log P: 2.8170362
• 摩尔折射率: 106.1407 cm^3
• 极化性: 40.73324 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.32
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 6