3-[5-cyclobutyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 314210
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: n1(c(nc(n1)Cc1sccc1)C1CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1C1CCC1)Cc1cccs1
• InChI: InChI=1S/C15H19N3O2S2/c19-22(20)8-6-12(10-22)18-15(11-3-1-4-11)16-14(17-18)9-13-5-2-7-21-13/h2,5,7,11-12H,1,3-4,6,8-10H2
• InChIKey: HUDDRCKREUXCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-cyclobutyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-cyclobutyl-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-cyclobutyl-1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-thienylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0915759
• LogD (pH = 7.4): 2.091827
• Log P: 2.09183
• 摩尔折射率: 97.3636 cm^3
• 极化性: 33.69229 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.45
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4