4-({3-[(3-chlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}methyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 480530
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: n1c(n(nc1Cc1cc(Cl)ccc1)CC)CC1CCS(=O)(=O)CC1
• Canonical SMILES: CCn1nc(nc1CC1CCS(=O)(=O)CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2S/c1-2-21-17(12-13-6-8-24(22,23)9-7-13)19-16(20-21)11-14-4-3-5-15(18)10-14/h3-5,10,13H,2,6-9,11-12H2,1H3
• InChIKey: ZVKSJPZLTMJOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(3-chlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}methyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-({5-[(3-chlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl}methyl)-1λ^6-thiane-1,1-dione
• 别名: 3-(3-chlorobenzyl)-5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-1-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 极化性: 37.525936 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6134586
• LogD (pH = 7.4): 2.6138496
• Log P: 2.6138546
• 摩尔折射率: 108.1562 cm^3

Provided by Chembridge

• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.57