5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 404639
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: n1c(n(nc1c1nc(sc1)C)c1ccc(cc1)F)C1OCCOC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C1COCCO1)c1csc(n1)C
• InChI: InChI=1S/C16H15FN4O2S/c1-10-18-13(9-24-10)15-19-16(14-8-22-6-7-23-14)21(20-15)12-4-2-11(17)3-5-12/h2-5,9,14H,6-8H2,1H3
• InChIKey: SVGFMJGMIMSEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole
• 别名: 5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-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): 2.8668487
• LogD (pH = 7.4): 2.8668873
• Log P: 2.8668878
• 摩尔折射率: 98.2123 cm^3
• 极化性: 34.08881 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3