3-{[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 415194
• 分子式: C13H13F3N4O2S2
• 平均质量: 378.3931296
• 单一同位素质量: 378.04320234
• SMILES: c1(nc(n(n1)CC(F)(F)F)CC1C=CS(=O)(=O)C1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)CC1C=CS(=O)(=O)C1)CC(F)(F)F
• InChI: InChI=1S/C13H13F3N4O2S2/c1-8-17-10(5-23-8)12-18-11(20(19-12)7-13(14,15)16)4-9-2-3-24(21,22)6-9/h2-3,5,9H,4,6-7H2,1H3
• InChIKey: SBGXKWXBUODSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.456291
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6373248
• LogD (pH = 7.4): 1.637366
• Log P: 1.6373665
• 摩尔折射率: 104.7373 cm^3
• 极化性: 31.653042 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5