4-fluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 386012
• 分子式: C20H20F2N4O2S
• 平均质量: 418.4602064
• 单一同位素质量: 418.12750334
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H20F2N4O2S/c1-13(23-19(27)14-3-5-15(21)6-4-14)18-24-25-20(26(18)2)29-12-11-28-17-9-7-16(22)8-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27)
• InChIKey: RROPLMXZKLHPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-fluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-fluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.685161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5409293
• LogD (pH = 7.4): 3.5409553
• Log P: 3.5409555
• 摩尔折射率: 109.9547 cm^3
• 极化性: 40.57231 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8