3-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 488994
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(n(nc(n1)CCc1ccccc1)C1CCCCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)c1nc(nn1C1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c24-26(25)14-13-17(15-26)20-21-19(12-11-16-7-3-1-4-8-16)22-23(20)18-9-5-2-6-10-18/h1,3-4,7-8,17-18H,2,5-6,9-15H2
• InChIKey: SOKHOAGUISIIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-cyclohexyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-cyclohexyl-5-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-phenylethyl)-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): 3.3507636
• LogD (pH = 7.4): 3.3508143
• Log P: 3.350815
• 摩尔折射率: 114.8879 cm^3
• 极化性: 40.427868 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5