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

• ChemBase编号: 512775
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S1(=O)(=O)CC(N(Cc2nc(n[nH]2)CCc2ccccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H22N4O2S/c1-20(14-9-10-23(21,22)12-14)11-16-17-15(18-19-16)8-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,17,18,19)
• InChIKey: FYXHZYMEYPZFFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2801511
• LogD (pH = 7.4): 1.2757779
• Log P: 1.3203121
• 摩尔折射率: 91.2875 cm^3
• 极化性: 35.405293 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.64
• LOG S: -1.18
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6