4-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 375683
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: n1c(nn(c1CC1CCS(=O)(=O)CC1)CCCC)C1CCCC1
• Canonical SMILES: CCCCn1nc(nc1CC1CCS(=O)(=O)CC1)C1CCCC1
• InChI: InChI=1S/C17H29N3O2S/c1-2-3-10-20-16(13-14-8-11-23(21,22)12-9-14)18-17(19-20)15-6-4-5-7-15/h14-15H,2-13H2,1H3
• InChIKey: SXBHKWBTCVVXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(2-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)methyl]-1λ^6-thiane-1,1-dione
• 别名: 1-butyl-3-cyclopentyl-5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-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): 2.7122376
• LogD (pH = 7.4): 2.7126675
• Log P: 2.712673
• 摩尔折射率: 104.3557 cm^3
• 极化性: 36.369705 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.52
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6