3-{4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 507348
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H25N5O3S/c28-22(26-11-9-25(10-12-26)19-8-13-31(29,30)16-19)21-15-27(24-23-21)14-18-6-3-5-17-4-1-2-7-20(17)18/h1-7,15,19H,8-14,16H2
• InChIKey: PTEDGNQYJDPHJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9549058
• LogD (pH = 7.4): 1.0439637
• Log P: 1.0452259
• 摩尔折射率: 129.4821 cm^3
• 极化性: 46.934982 Å^3
• 极化表面积: 88.4 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: 7
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4