3-{[1-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 367220
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(nc(n1c1ccccc1)CC1CS(=O)(=O)CC1)c1ncccc1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1nc(nn1c1ccccc1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c23-25(24)11-9-14(13-25)12-17-20-18(16-8-4-5-10-19-16)21-22(17)15-6-2-1-3-7-15/h1-8,10,14H,9,11-13H2
• InChIKey: VXPYHAAPFMJVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-phenyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 2-{5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-phenyl-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1947572
• LogD (pH = 7.4): 2.1947572
• Log P: 2.1947572
• 摩尔折射率: 106.919 cm^3
• 极化性: 38.56046 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4