4-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1λ6-thiane-1,1-dione

• ChemBase编号: 535283
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1(c(nc(n1)CC(C)C)C1CCS(=O)(=O)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)C1CCS(=O)(=O)CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-13(2)11-17-19-18(15-7-9-24(22,23)10-8-15)21(20-17)16-6-4-5-14(3)12-16/h4-6,12-13,15H,7-11H2,1-3H3
• InChIKey: YRVFERBIRNGZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-isobutyl-1-(3-methylphenyl)-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): 3.2307556
• LogD (pH = 7.4): 3.230779
• Log P: 3.2307794
• 摩尔折射率: 97.5818 cm^3
• 极化性: 38.221848 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: 2.53
• LOG S: -3.9
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4