3-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 602178
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nnn(c3)c3ccccc3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c23-25(24)11-6-17(14-25)21-9-7-20(8-10-21)12-15-13-22(19-18-15)16-4-2-1-3-5-16/h1-5,13,17H,6-12,14H2
• InChIKey: NSEVVONNMZHKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26932263
• LogD (pH = 7.4): 0.312362
• Log P: 0.32826033
• 摩尔折射率: 97.3983 cm^3
• 极化性: 38.8697 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -0.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4