3-[5-(2,6-difluoro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 649429
• 分子式: C14H15F2N3O3S
• 平均质量: 343.3490064
• 单一同位素质量: 343.0802188
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)c1nc(nn1C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H15F2N3O3S/c1-8-17-14(13-11(15)5-10(22-2)6-12(13)16)19(18-8)9-3-4-23(20,21)7-9/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: ZGXFMVBXIBKSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,6-difluoro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(2,6-difluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-(2,6-difluoro-4-methoxyphenyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1803622
• LogD (pH = 7.4): 1.1803756
• Log P: 1.1803757
• 摩尔折射率: 101.3085 cm^3
• 极化性: 31.153816 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.94
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 3